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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/CCDC18_2-HuR-4355c4de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_2-HuR-4355c4de/inputs/seq.fa: 1 curr_seq: _UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCAUCAGUCUUAUACUUUUCAUUAUAGAGAUCUUUCACUUCUUGGAUUAACUCCUAUGUAUUUAAUUU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -274.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892728 (E_RNA) where: Base-Base interactions energy: -2.147 where: short stacking energy: -2.147 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -370.336016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.336016 (E_RNA) where: Base-Base interactions energy: -160.089 where: short stacking energy: -137.952 Base-Backbone interact. energy: -0.366 local terms energy: -209.881021 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -39.530 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -363.337704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.337704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.337704 (E_RNA) where: Base-Base interactions energy: -180.612 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.185 local terms energy: -182.540413 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -30.181 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -321.827121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.827121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.827121 (E_RNA) where: Base-Base interactions energy: -135.214 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.045 local terms energy: -186.567997 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -19.066 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -274.695717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.695717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.695717 (E_RNA) where: Base-Base interactions energy: -4.452 where: short stacking energy: -4.452 Base-Backbone interact. energy: -0.000 local terms energy: -270.243897 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -58.501 tors. eta vs tors. theta energy: -31.008 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -274.834323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.834323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.834323 (E_RNA) where: Base-Base interactions energy: -4.992 where: short stacking energy: -4.992 Base-Backbone interact. energy: -0.000 local terms energy: -269.841854 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -58.387 tors. eta vs tors. theta energy: -31.008 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -274.120173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.120173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.120173 (E_RNA) where: Base-Base interactions energy: -4.577 where: short stacking energy: -4.577 Base-Backbone interact. energy: -0.000 local terms energy: -269.542628 where: bonds (distance) C4'-P energy: -67.307 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -58.387 tors. eta vs tors. theta energy: -31.084 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -274.904790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.904790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.904790 (E_RNA) where: Base-Base interactions energy: -4.734 where: short stacking energy: -4.734 Base-Backbone interact. energy: -0.000 local terms energy: -270.170938 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -58.462 tors. eta vs tors. theta energy: -30.930 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: 2 Temperature: 1.250000 Total energy: -274.706563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.706563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706563 (E_RNA) where: Base-Base interactions energy: -4.796 where: short stacking energy: -4.796 Base-Backbone interact. energy: -0.000 local terms energy: -269.910874 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -30.754 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -273.978955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.978955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.978955 (E_RNA) where: Base-Base interactions energy: -3.831 where: short stacking energy: -3.831 Base-Backbone interact. energy: -0.000 local terms energy: -270.148305 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -273.550257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.550257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.550257 (E_RNA) where: Base-Base interactions energy: -1.518 where: short stacking energy: -1.518 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -393.456137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.456137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456137 (E_RNA) where: Base-Base interactions energy: -185.516 where: short stacking energy: -126.355 Base-Backbone interact. energy: -1.794 local terms energy: -206.145403 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -29.240 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -395.046344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.046344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.046344 (E_RNA) where: Base-Base interactions energy: -201.109 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.956 local terms energy: -192.981008 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -22.551 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -308.464908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.464908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.464908 (E_RNA) where: Base-Base interactions energy: -119.202 where: short stacking energy: -116.424 Base-Backbone interact. energy: 4.064 local terms energy: -193.326572 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -322.954424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.954424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.954424 (E_RNA) where: Base-Base interactions energy: -152.691 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.465 local terms energy: -169.798418 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -20.333 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -275.452980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.452980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.452980 (E_RNA) where: Base-Base interactions energy: -118.331 where: short stacking energy: -69.595 Base-Backbone interact. energy: -0.044 local terms energy: -157.078634 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -24.103 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -271.866099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.866099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.866099 (E_RNA) where: Base-Base interactions energy: -122.043 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.493 local terms energy: -149.330428 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -17.147 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -220.538882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.538882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.538882 (E_RNA) where: Base-Base interactions energy: -66.504 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.863 local terms energy: -153.172289 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -8.899 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -221.672089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.672089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.672089 (E_RNA) where: Base-Base interactions energy: -116.805 where: short stacking energy: -55.327 Base-Backbone interact. energy: -1.843 local terms energy: -103.024669 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: 9.740 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -189.260869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.260869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.260869 (E_RNA) where: Base-Base interactions energy: -66.216 where: short stacking energy: -45.137 Base-Backbone interact. energy: 3.843 local terms energy: -126.888018 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -1.040 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -199.537465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.537465 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -60.617 Base-Backbone interact. energy: 0.603 local terms energy: -139.524197 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: 1.694 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -405.179587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.179587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.179587 (E_RNA) where: Base-Base interactions energy: -206.808 where: short stacking energy: -136.427 Base-Backbone interact. energy: -1.197 local terms energy: -197.174685 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -30.749 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.967030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.967030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.967030 (E_RNA) where: Base-Base interactions energy: -222.930 where: short stacking energy: -115.539 Base-Backbone interact. energy: -0.760 local terms energy: -177.276991 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.270269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.270269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.270269 (E_RNA) where: Base-Base interactions energy: -231.202 where: short stacking energy: -123.259 Base-Backbone interact. energy: -0.379 local terms energy: -180.689125 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -368.585186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.585186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.585186 (E_RNA) where: Base-Base interactions energy: -176.655 where: short stacking energy: -105.266 Base-Backbone interact. energy: 0.217 local terms energy: -192.146342 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -26.600 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -339.470209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.470209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.470209 (E_RNA) where: Base-Base interactions energy: -176.325 where: short stacking energy: -81.836 Base-Backbone interact. energy: 2.770 local terms energy: -165.915275 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -14.465 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -264.550332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.550332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.550332 (E_RNA) where: Base-Base interactions energy: -117.491 where: short stacking energy: -56.267 Base-Backbone interact. energy: -1.556 local terms energy: -145.503458 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -6.617 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -223.658735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.658735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.658735 (E_RNA) where: Base-Base interactions energy: -82.662 where: short stacking energy: -66.886 Base-Backbone interact. energy: -0.228 local terms energy: -140.768523 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: 1.929 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -216.459390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.459390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.459390 (E_RNA) where: Base-Base interactions energy: -77.848 where: short stacking energy: -68.928 Base-Backbone interact. energy: 2.031 local terms energy: -140.642014 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -4.583 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: 4 Temperature: 1.300000 Total energy: -209.483648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.483648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.483648 (E_RNA) where: Base-Base interactions energy: -72.653 where: short stacking energy: -40.767 Base-Backbone interact. energy: -1.558 local terms energy: -135.272680 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: 4.226 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -183.632855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.632855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.632855 (E_RNA) where: Base-Base interactions energy: -55.108 where: short stacking energy: -32.980 Base-Backbone interact. energy: -1.833 local terms energy: -126.691461 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: 3.577 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -422.726578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.726578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.726578 (E_RNA) where: Base-Base interactions energy: -217.782 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.576 local terms energy: -204.369237 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -437.791111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.791111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.791111 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.459 local terms energy: -190.943498 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -32.916 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -415.986951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.986951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.986951 (E_RNA) where: Base-Base interactions energy: -258.620 where: short stacking energy: -104.538 Base-Backbone interact. energy: -0.511 local terms energy: -156.855595 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -397.314697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.314697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.314697 (E_RNA) where: Base-Base interactions energy: -210.381 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.651 local terms energy: -186.282680 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -29.176 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -404.385735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.385735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.385735 (E_RNA) where: Base-Base interactions energy: -205.520 where: short stacking energy: -112.978 Base-Backbone interact. energy: -0.921 local terms energy: -197.945064 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -34.891 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -291.399706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.399706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.399706 (E_RNA) where: Base-Base interactions energy: -145.295 where: short stacking energy: -97.823 Base-Backbone interact. energy: 0.188 local terms energy: -146.292287 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -5.461 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -266.360559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.360559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.360559 (E_RNA) where: Base-Base interactions energy: -113.997 where: short stacking energy: -75.486 Base-Backbone interact. energy: -1.466 local terms energy: -150.897672 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -13.463 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -250.298524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.298524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.298524 (E_RNA) where: Base-Base interactions energy: -101.741 where: short stacking energy: -72.747 Base-Backbone interact. energy: 1.259 local terms energy: -149.816820 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -4.925 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -203.933007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.933007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.933007 (E_RNA) where: Base-Base interactions energy: -85.478 where: short stacking energy: -48.423 Base-Backbone interact. energy: -1.186 local terms energy: -117.268142 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.829 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -170.493734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.493734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.493734 (E_RNA) where: Base-Base interactions energy: -36.890 where: short stacking energy: -32.823 Base-Backbone interact. energy: -1.394 local terms energy: -132.209731 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: 5.396 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -536.207978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.207978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.207978 (E_RNA) where: Base-Base interactions energy: -317.034 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.547 local terms energy: -218.627203 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -43.513 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -406.135419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.135419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.135419 (E_RNA) where: Base-Base interactions energy: -197.363 where: short stacking energy: -145.670 Base-Backbone interact. energy: 1.002 local terms energy: -209.774340 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -35.087 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: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -432.373200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.373200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.373200 (E_RNA) where: Base-Base interactions energy: -263.640 where: short stacking energy: -118.763 Base-Backbone interact. energy: -1.104 local terms energy: -167.629252 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -12.985 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: 6 Temperature: 1.050000 Total energy: -411.699283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.699283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.699283 (E_RNA) where: Base-Base interactions energy: -224.903 where: short stacking energy: -114.628 Base-Backbone interact. energy: -0.521 local terms energy: -186.274973 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -30.290 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: 6 Temperature: 1.100000 Total energy: -368.026787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.026787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.026787 (E_RNA) where: Base-Base interactions energy: -207.172 where: short stacking energy: -106.490 Base-Backbone interact. energy: -0.831 local terms energy: -160.023803 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -278.206630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.206630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.206630 (E_RNA) where: Base-Base interactions energy: -121.630 where: short stacking energy: -87.775 Base-Backbone interact. energy: -1.178 local terms energy: -155.398635 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -11.316 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -264.563331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.563331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.563331 (E_RNA) where: Base-Base interactions energy: -108.786 where: short stacking energy: -69.407 Base-Backbone interact. energy: 0.298 local terms energy: -156.075551 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -14.822 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -254.885446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.885446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.885446 (E_RNA) where: Base-Base interactions energy: -120.756 where: short stacking energy: -64.176 Base-Backbone interact. energy: 1.234 local terms energy: -135.363249 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -6.186 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -204.147264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.147264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.147264 (E_RNA) where: Base-Base interactions energy: -73.167 where: short stacking energy: -51.393 Base-Backbone interact. energy: -0.417 local terms energy: -130.562982 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: 5.404 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -195.772253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.772253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.772253 (E_RNA) where: Base-Base interactions energy: -57.941 where: short stacking energy: -41.780 Base-Backbone interact. energy: -1.250 local terms energy: -136.581751 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: 6.694 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -587.610776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610776 (E_RNA) where: Base-Base interactions energy: -366.263 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.461 local terms energy: -220.887100 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -467.276584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.276584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.276584 (E_RNA) where: Base-Base interactions energy: -267.709 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.279 local terms energy: -199.288558 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -34.665 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -359.512427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.512427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.512427 (E_RNA) where: Base-Base interactions energy: -169.864 where: short stacking energy: -101.840 Base-Backbone interact. energy: -3.057 local terms energy: -186.591348 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -28.642 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: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -396.847048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.847048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.847048 (E_RNA) where: Base-Base interactions energy: -215.628 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.546 local terms energy: -180.673375 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -20.298 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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -400.190170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.190170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.190170 (E_RNA) where: Base-Base interactions energy: -231.491 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.845 local terms energy: -167.853618 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -25.540 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -299.306729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.306729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.306729 (E_RNA) where: Base-Base interactions energy: -137.485 where: short stacking energy: -79.037 Base-Backbone interact. energy: -1.233 local terms energy: -160.587847 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -292.069963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.069963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.069963 (E_RNA) where: Base-Base interactions energy: -145.082 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.442 local terms energy: -146.545594 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -7.844 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: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -232.034099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.034099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.034099 (E_RNA) where: Base-Base interactions energy: -68.481 where: short stacking energy: -57.694 Base-Backbone interact. energy: 0.663 local terms energy: -164.216444 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -8.367 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: 7 Temperature: 1.300000 Total energy: -224.944812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.944812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.944812 (E_RNA) where: Base-Base interactions energy: -99.352 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.982 local terms energy: -124.610417 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: 2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -191.649718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.649718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.649718 (E_RNA) where: Base-Base interactions energy: -60.491 where: short stacking energy: -54.505 Base-Backbone interact. energy: -0.788 local terms energy: -130.371366 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: 5.045 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -569.956577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956577 (E_RNA) where: Base-Base interactions energy: -336.698 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.535 local terms energy: -232.724306 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -46.641 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -472.968034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.968034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.968034 (E_RNA) where: Base-Base interactions energy: -288.533 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.276 local terms energy: -184.158767 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -21.420 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -375.070830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.070830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.070830 (E_RNA) where: Base-Base interactions energy: -195.342 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.934 local terms energy: -178.794714 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -21.765 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -434.306149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.306149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.306149 (E_RNA) where: Base-Base interactions energy: -245.430 where: short stacking energy: -115.484 Base-Backbone interact. energy: -2.183 local terms energy: -186.693030 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -28.762 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: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -427.551075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.551075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.551075 (E_RNA) where: Base-Base interactions energy: -228.713 where: short stacking energy: -113.170 Base-Backbone interact. energy: -0.775 local terms energy: -198.062783 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -37.654 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: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -281.715302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.715302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.715302 (E_RNA) where: Base-Base interactions energy: -126.698 where: short stacking energy: -69.217 Base-Backbone interact. energy: -0.417 local terms energy: -154.600937 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -0.254 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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -250.234100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.234100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.234100 (E_RNA) where: Base-Base interactions energy: -118.485 where: short stacking energy: -64.715 Base-Backbone interact. energy: 3.771 local terms energy: -135.520547 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -2.817 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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -251.148605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.148605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.148605 (E_RNA) where: Base-Base interactions energy: -98.950 where: short stacking energy: -64.328 Base-Backbone interact. energy: -0.223 local terms energy: -151.975588 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: 0.619 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -194.154307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.154307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.154307 (E_RNA) where: Base-Base interactions energy: -63.533 where: short stacking energy: -59.400 Base-Backbone interact. energy: 0.694 local terms energy: -131.315491 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: 2.409 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: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -187.490450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.490450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.490450 (E_RNA) where: Base-Base interactions energy: -61.577 where: short stacking energy: -32.491 Base-Backbone interact. energy: -1.250 local terms energy: -124.663137 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: 7.930 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: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -586.137254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137254 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -166.855 Base-Backbone interact. energy: -1.230 local terms energy: -220.311368 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -49.307 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -456.937076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.937076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937076 (E_RNA) where: Base-Base interactions energy: -267.837 where: short stacking energy: -130.925 Base-Backbone interact. energy: -1.364 local terms energy: -187.735617 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -25.250 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -370.627036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627036 (E_RNA) where: Base-Base interactions energy: -189.494 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.483 local terms energy: -180.649773 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -32.353 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: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -428.701253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.701253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.701253 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -104.172 Base-Backbone interact. energy: 0.311 local terms energy: -182.770250 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -29.771 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -422.782280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.782280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.782280 (E_RNA) where: Base-Base interactions energy: -239.202 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.435 local terms energy: -183.145540 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -31.149 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -304.070206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.070206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.070206 (E_RNA) where: Base-Base interactions energy: -134.846 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.730 local terms energy: -168.494410 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -6.411 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -248.060923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.060923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.060923 (E_RNA) where: Base-Base interactions energy: -105.908 where: short stacking energy: -63.304 Base-Backbone interact. energy: -1.837 local terms energy: -140.315824 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: 1.974 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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -255.200906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.200906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.200906 (E_RNA) where: Base-Base interactions energy: -110.023 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.778 local terms energy: -144.400312 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -1.649 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -205.759686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.759686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.759686 (E_RNA) where: Base-Base interactions energy: -78.687 where: short stacking energy: -63.126 Base-Backbone interact. energy: -0.410 local terms energy: -126.662452 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -2.145 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -178.819113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.819113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.819113 (E_RNA) where: Base-Base interactions energy: -65.249 where: short stacking energy: -46.396 Base-Backbone interact. energy: -3.101 local terms energy: -110.468926 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 11.667 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: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -605.010539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.010539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010539 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -181.398 Base-Backbone interact. energy: -1.129 local terms energy: -223.081424 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -62.051 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -452.005680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.005680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.005680 (E_RNA) where: Base-Base interactions energy: -265.961 where: short stacking energy: -137.594 Base-Backbone interact. energy: -1.704 local terms energy: -184.340762 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -23.800 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -455.078299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.078299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.078299 (E_RNA) where: Base-Base interactions energy: -249.375 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.639 local terms energy: -205.064115 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -40.509 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -397.383567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.383567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.383567 (E_RNA) where: Base-Base interactions energy: -217.042 where: short stacking energy: -98.331 Base-Backbone interact. energy: 0.198 local terms energy: -180.539459 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -17.886 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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -416.322016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.322016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.322016 (E_RNA) where: Base-Base interactions energy: -247.079 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.573 local terms energy: -168.670545 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -19.139 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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -289.644299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.644299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.644299 (E_RNA) where: Base-Base interactions energy: -125.261 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.253 local terms energy: -164.130320 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -5.402 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -286.343670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.343670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.343670 (E_RNA) where: Base-Base interactions energy: -132.403 where: short stacking energy: -70.021 Base-Backbone interact. energy: -1.719 local terms energy: -152.222272 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -9.346 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -199.772921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.772921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.772921 (E_RNA) where: Base-Base interactions energy: -85.148 where: short stacking energy: -52.008 Base-Backbone interact. energy: -0.219 local terms energy: -114.405354 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: 6.471 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -190.538319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.538319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.538319 (E_RNA) where: Base-Base interactions energy: -66.143 where: short stacking energy: -51.789 Base-Backbone interact. energy: 0.477 local terms energy: -124.872364 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: 2.613 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -183.395718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.395718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.395718 (E_RNA) where: Base-Base interactions energy: -64.253 where: short stacking energy: -44.560 Base-Backbone interact. energy: -0.117 local terms energy: -119.025649 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: 4.168 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -621.224569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.224569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.224569 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.922 local terms energy: -219.399293 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -54.059 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -543.751385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.751385 (E_RNA) where: Base-Base interactions energy: -320.429 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.266 local terms energy: -223.057241 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -49.967 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -417.130637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.130637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.130637 (E_RNA) where: Base-Base interactions energy: -218.717 where: short stacking energy: -114.153 Base-Backbone interact. energy: -1.862 local terms energy: -196.551347 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -23.239 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -393.252924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.252924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.252924 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.561 local terms energy: -170.254341 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -361.290452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.290452 (E_RNA) where: Base-Base interactions energy: -183.727 where: short stacking energy: -71.449 Base-Backbone interact. energy: -1.245 local terms energy: -176.318242 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -8.326 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -294.147553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.147553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.147553 (E_RNA) where: Base-Base interactions energy: -136.925 where: short stacking energy: -68.619 Base-Backbone interact. energy: -2.844 local terms energy: -154.378643 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -13.916 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: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -299.582532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.582532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.582532 (E_RNA) where: Base-Base interactions energy: -140.148 where: short stacking energy: -89.296 Base-Backbone interact. energy: 0.079 local terms energy: -159.513346 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -9.872 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -232.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.745135 (E_RNA) where: Base-Base interactions energy: -90.929 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.702 local terms energy: -141.113484 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -201.319595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.319595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.319595 (E_RNA) where: Base-Base interactions energy: -68.145 where: short stacking energy: -64.428 Base-Backbone interact. energy: 0.979 local terms energy: -134.153070 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -7.715 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -176.315285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.315285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.315285 (E_RNA) where: Base-Base interactions energy: -54.824 where: short stacking energy: -54.566 Base-Backbone interact. energy: -0.769 local terms energy: -120.722214 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -2.901 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -618.742025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.742025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.742025 (E_RNA) where: Base-Base interactions energy: -384.735 where: short stacking energy: -193.121 Base-Backbone interact. energy: -0.700 local terms energy: -233.306455 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -62.097 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -548.121841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.121841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.121841 (E_RNA) where: Base-Base interactions energy: -332.148 where: short stacking energy: -147.007 Base-Backbone interact. energy: 1.716 local terms energy: -217.689977 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -43.655 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -475.584623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.584623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.584623 (E_RNA) where: Base-Base interactions energy: -290.416 where: short stacking energy: -143.898 Base-Backbone interact. energy: -1.532 local terms energy: -183.636138 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -29.725 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -414.712042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.712042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.712042 (E_RNA) where: Base-Base interactions energy: -224.585 where: short stacking energy: -144.029 Base-Backbone interact. energy: 0.047 local terms energy: -190.173252 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -33.677 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: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -416.802843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.802843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.802843 (E_RNA) where: Base-Base interactions energy: -232.215 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.048 local terms energy: -184.540279 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -33.045 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -357.946539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.946539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.946539 (E_RNA) where: Base-Base interactions energy: -184.812 where: short stacking energy: -76.997 Base-Backbone interact. energy: -2.215 local terms energy: -170.920127 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -294.606038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.606038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.606038 (E_RNA) where: Base-Base interactions energy: -129.990 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.683 local terms energy: -163.933081 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -8.868 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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -209.570842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.570842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.570842 (E_RNA) where: Base-Base interactions energy: -76.700 where: short stacking energy: -66.564 Base-Backbone interact. energy: -0.062 local terms energy: -132.809094 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: 2.581 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: 12 Temperature: 1.300000 Total energy: -193.943397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.943397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.943397 (E_RNA) where: Base-Base interactions energy: -68.672 where: short stacking energy: -53.741 Base-Backbone interact. energy: -1.560 local terms energy: -123.710537 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: 10.474 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: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -174.882568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.882568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.882568 (E_RNA) where: Base-Base interactions energy: -56.410 where: short stacking energy: -49.457 Base-Backbone interact. energy: -0.647 local terms energy: -117.825881 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: 6.972 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -632.919556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.919556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.919556 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -190.669 Base-Backbone interact. energy: -0.695 local terms energy: -221.776105 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -33.696 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -536.807931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.807931 (E_RNA) where: Base-Base interactions energy: -321.709 where: short stacking energy: -167.540 Base-Backbone interact. energy: 1.263 local terms energy: -216.361598 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -44.709 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -533.499047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.499047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499047 (E_RNA) where: Base-Base interactions energy: -342.885 where: short stacking energy: -150.506 Base-Backbone interact. energy: 0.381 local terms energy: -190.994580 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -33.854 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -452.090228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.090228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.090228 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.296 local terms energy: -197.973197 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -34.209 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -397.006834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.006834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.006834 (E_RNA) where: Base-Base interactions energy: -211.681 where: short stacking energy: -91.318 Base-Backbone interact. energy: -0.466 local terms energy: -184.859026 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -24.803 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -375.493157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.493157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.493157 (E_RNA) where: Base-Base interactions energy: -215.396 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.433 local terms energy: -159.664556 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -9.984 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: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -298.529456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.529456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.529456 (E_RNA) where: Base-Base interactions energy: -136.923 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.209 local terms energy: -161.397102 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -10.417 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -202.825872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.825872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.825872 (E_RNA) where: Base-Base interactions energy: -52.101 where: short stacking energy: -44.991 Base-Backbone interact. energy: 1.382 local terms energy: -152.106418 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: 0.839 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -191.025010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.025010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.025010 (E_RNA) where: Base-Base interactions energy: -76.778 where: short stacking energy: -48.506 Base-Backbone interact. energy: -1.206 local terms energy: -113.041680 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: 10.036 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: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -183.564775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.564775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.564775 (E_RNA) where: Base-Base interactions energy: -60.285 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.618 local terms energy: -122.662121 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: 4.881 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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -638.130424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.130424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.130424 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -191.446 Base-Backbone interact. energy: -0.284 local terms energy: -233.690349 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -62.158 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -543.166982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.166982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.166982 (E_RNA) where: Base-Base interactions energy: -336.021 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.273 local terms energy: -206.873161 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -45.428 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -484.551615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.551615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.551615 (E_RNA) where: Base-Base interactions energy: -284.708 where: short stacking energy: -122.748 Base-Backbone interact. energy: -1.977 local terms energy: -197.866028 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -518.973991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.973991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.973991 (E_RNA) where: Base-Base interactions energy: -342.848 where: short stacking energy: -137.030 Base-Backbone interact. energy: 3.123 local terms energy: -179.249139 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -33.426 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -417.123583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.123583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.123583 (E_RNA) where: Base-Base interactions energy: -249.312 where: short stacking energy: -110.194 Base-Backbone interact. energy: -2.579 local terms energy: -165.233271 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -20.396 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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -396.675950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.675950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.675950 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -108.677 Base-Backbone interact. energy: -1.185 local terms energy: -173.302007 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -223.060598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.060598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.060598 (E_RNA) where: Base-Base interactions energy: -82.197 where: short stacking energy: -55.529 Base-Backbone interact. energy: -0.931 local terms energy: -139.932529 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.846 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -252.475247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.475247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.475247 (E_RNA) where: Base-Base interactions energy: -134.273 where: short stacking energy: -65.908 Base-Backbone interact. energy: -1.169 local terms energy: -117.032957 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -3.146 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: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -201.010017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.010017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.010017 (E_RNA) where: Base-Base interactions energy: -72.781 where: short stacking energy: -56.802 Base-Backbone interact. energy: -1.520 local terms energy: -126.708850 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: 1.902 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -193.264323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.264323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.264323 (E_RNA) where: Base-Base interactions energy: -56.612 where: short stacking energy: -38.434 Base-Backbone interact. energy: 2.862 local terms energy: -139.514167 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: 7.808 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -662.986396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.986396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.986396 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -199.120 Base-Backbone interact. energy: -1.011 local terms energy: -241.799441 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -62.319 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: 15 Temperature: 0.950000 Total energy: -560.604577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.604577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.604577 (E_RNA) where: Base-Base interactions energy: -347.913 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.394 local terms energy: -212.298057 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -50.441 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -494.187091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.187091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.187091 (E_RNA) where: Base-Base interactions energy: -287.971 where: short stacking energy: -140.072 Base-Backbone interact. energy: -2.317 local terms energy: -203.899455 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -44.708 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -461.207255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.207255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.207255 (E_RNA) where: Base-Base interactions energy: -289.244 where: short stacking energy: -117.064 Base-Backbone interact. energy: -1.079 local terms energy: -170.884641 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -18.836 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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -409.812091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.812091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.812091 (E_RNA) where: Base-Base interactions energy: -223.836 where: short stacking energy: -110.795 Base-Backbone interact. energy: -0.624 local terms energy: -185.351852 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -25.822 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: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -407.406770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.406770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.406770 (E_RNA) where: Base-Base interactions energy: -243.214 where: short stacking energy: -112.361 Base-Backbone interact. energy: 0.537 local terms energy: -164.729745 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -22.610 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -279.010369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.010369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.010369 (E_RNA) where: Base-Base interactions energy: -146.946 where: short stacking energy: -75.626 Base-Backbone interact. energy: 0.486 local terms energy: -132.550924 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -7.003 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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -223.319224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.319224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.319224 (E_RNA) where: Base-Base interactions energy: -79.564 where: short stacking energy: -49.796 Base-Backbone interact. energy: -0.883 local terms energy: -142.872085 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -3.611 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -263.363339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.363339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.363339 (E_RNA) where: Base-Base interactions energy: -126.524 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.794 local terms energy: -136.045313 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -7.018 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -180.817211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.817211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.817211 (E_RNA) where: Base-Base interactions energy: -58.269 where: short stacking energy: -42.473 Base-Backbone interact. energy: 2.938 local terms energy: -125.485973 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: 6.859 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -661.722633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.722633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.722633 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -184.479 Base-Backbone interact. energy: -0.347 local terms energy: -233.997516 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -53.377 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -568.145176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.145176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145176 (E_RNA) where: Base-Base interactions energy: -364.070 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.488 local terms energy: -203.586669 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.617 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: 16 Temperature: 1.000000 Total energy: -490.634642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.634642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.634642 (E_RNA) where: Base-Base interactions energy: -290.007 where: short stacking energy: -125.408 Base-Backbone interact. energy: -1.656 local terms energy: -198.971545 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -36.329 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -454.051474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.051474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.051474 (E_RNA) where: Base-Base interactions energy: -271.147 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.657 local terms energy: -182.246842 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -44.146 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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -420.768823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.768823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.768823 (E_RNA) where: Base-Base interactions energy: -250.786 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.114 local terms energy: -169.868607 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -16.621 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -352.535494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.535494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.535494 (E_RNA) where: Base-Base interactions energy: -185.657 where: short stacking energy: -106.262 Base-Backbone interact. energy: -0.718 local terms energy: -166.160947 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -13.005 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: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -252.568052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.568052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.568052 (E_RNA) where: Base-Base interactions energy: -105.584 where: short stacking energy: -62.631 Base-Backbone interact. energy: -1.580 local terms energy: -145.404234 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -6.563 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -208.617860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.617860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.617860 (E_RNA) where: Base-Base interactions energy: -66.039 where: short stacking energy: -47.723 Base-Backbone interact. energy: 1.185 local terms energy: -143.764207 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -0.997 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -198.200762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.200762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.200762 (E_RNA) where: Base-Base interactions energy: -70.345 where: short stacking energy: -56.545 Base-Backbone interact. energy: 0.121 local terms energy: -127.977152 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: 3.253 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -238.775184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.775184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.775184 (E_RNA) where: Base-Base interactions energy: -111.089 where: short stacking energy: -64.430 Base-Backbone interact. energy: 0.994 local terms energy: -128.680133 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -6.818 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -648.155805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.155805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.155805 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -211.597 Base-Backbone interact. energy: -1.633 local terms energy: -232.535151 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -60.510 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -562.441820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.441820 (E_RNA) where: Base-Base interactions energy: -350.277 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.621 local terms energy: -211.543261 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -42.979 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -513.495952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.495952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.495952 (E_RNA) where: Base-Base interactions energy: -310.853 where: short stacking energy: -134.372 Base-Backbone interact. energy: 0.550 local terms energy: -203.192404 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -32.239 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -440.837011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.837011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.837011 (E_RNA) where: Base-Base interactions energy: -250.228 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.016 local terms energy: -190.593215 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -34.426 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -428.238827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.238827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.238827 (E_RNA) where: Base-Base interactions energy: -247.223 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.885 local terms energy: -180.131102 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -25.892 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: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -350.014830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.014830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.014830 (E_RNA) where: Base-Base interactions energy: -176.454 where: short stacking energy: -98.594 Base-Backbone interact. energy: -2.786 local terms energy: -170.774670 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -18.753 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: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -226.463860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.463860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.463860 (E_RNA) where: Base-Base interactions energy: -91.797 where: short stacking energy: -74.777 Base-Backbone interact. energy: -0.149 local terms energy: -134.517890 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -9.045 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: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -225.184174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.184174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.184174 (E_RNA) where: Base-Base interactions energy: -92.966 where: short stacking energy: -74.889 Base-Backbone interact. energy: -0.125 local terms energy: -132.092291 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -3.403 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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -195.181513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.181513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.181513 (E_RNA) where: Base-Base interactions energy: -64.494 where: short stacking energy: -45.131 Base-Backbone interact. energy: 0.239 local terms energy: -130.927009 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -6.988 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: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -256.517044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.517044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.517044 (E_RNA) where: Base-Base interactions energy: -123.665 where: short stacking energy: -59.533 Base-Backbone interact. energy: 0.794 local terms energy: -133.645607 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -6.437 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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -657.694777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.694777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.694777 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -194.167 Base-Backbone interact. energy: -0.538 local terms energy: -227.903371 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -59.091 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -552.410301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.410301 (E_RNA) where: Base-Base interactions energy: -333.631 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.733 local terms energy: -218.046492 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -44.108 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -558.487007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487007 (E_RNA) where: Base-Base interactions energy: -352.987 where: short stacking energy: -157.651 Base-Backbone interact. energy: -1.192 local terms energy: -204.308486 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -44.133 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -432.352055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.352055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.352055 (E_RNA) where: Base-Base interactions energy: -249.010 where: short stacking energy: -123.566 Base-Backbone interact. energy: 3.315 local terms energy: -186.656812 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -39.126 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: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -452.825414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.825414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.825414 (E_RNA) where: Base-Base interactions energy: -282.708 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.914 local terms energy: -169.203454 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -27.000 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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -364.353044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.353044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.353044 (E_RNA) where: Base-Base interactions energy: -199.957 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.742 local terms energy: -163.653648 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -26.730 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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -264.290484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.290484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.290484 (E_RNA) where: Base-Base interactions energy: -120.381 where: short stacking energy: -71.058 Base-Backbone interact. energy: -1.406 local terms energy: -142.503462 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -4.186 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: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -211.616366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.616366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.616366 (E_RNA) where: Base-Base interactions energy: -59.078 where: short stacking energy: -57.307 Base-Backbone interact. energy: 1.134 local terms energy: -153.672386 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -23.373 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: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -251.858624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.858624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.858624 (E_RNA) where: Base-Base interactions energy: -116.203 where: short stacking energy: -61.558 Base-Backbone interact. energy: -1.434 local terms energy: -134.220907 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -3.640 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -199.935515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.935515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.935515 (E_RNA) where: Base-Base interactions energy: -51.736 where: short stacking energy: -37.557 Base-Backbone interact. energy: -0.156 local terms energy: -148.043378 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: 5.735 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -662.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.076866 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -198.135 Base-Backbone interact. energy: 0.015 local terms energy: -244.808092 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -66.344 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -577.514182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514182 (E_RNA) where: Base-Base interactions energy: -350.066 where: short stacking energy: -180.485 Base-Backbone interact. energy: -0.861 local terms energy: -226.587787 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -58.965 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: 19 Temperature: 1.000000 Total energy: -555.214220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.214220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.214220 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -137.709 Base-Backbone interact. energy: -1.842 local terms energy: -196.435639 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -35.833 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: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -536.696638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.696638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.696638 (E_RNA) where: Base-Base interactions energy: -333.619 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.038 local terms energy: -203.039205 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -42.037 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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -419.601675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.601675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.601675 (E_RNA) where: Base-Base interactions energy: -236.417 where: short stacking energy: -102.214 Base-Backbone interact. energy: 2.785 local terms energy: -185.969853 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -28.206 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: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -353.879350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.879350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.879350 (E_RNA) where: Base-Base interactions energy: -175.853 where: short stacking energy: -93.232 Base-Backbone interact. energy: 1.309 local terms energy: -179.334467 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -17.173 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: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -223.306455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.306455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.306455 (E_RNA) where: Base-Base interactions energy: -70.547 where: short stacking energy: -65.458 Base-Backbone interact. energy: 3.087 local terms energy: -155.846222 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -5.707 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -234.897395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.897395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.897395 (E_RNA) where: Base-Base interactions energy: -99.636 where: short stacking energy: -66.285 Base-Backbone interact. energy: 1.621 local terms energy: -136.883342 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -11.276 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: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -233.724124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.724124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.724124 (E_RNA) where: Base-Base interactions energy: -89.848 where: short stacking energy: -74.643 Base-Backbone interact. energy: 1.111 local terms energy: -144.986965 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -3.577 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -184.471246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.471246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.471246 (E_RNA) where: Base-Base interactions energy: -62.680 where: short stacking energy: -43.228 Base-Backbone interact. energy: 0.161 local terms energy: -121.951797 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: 5.355 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: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -665.574988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.574988 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -198.885 Base-Backbone interact. energy: -0.101 local terms energy: -237.954537 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -563.976111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.976111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.976111 (E_RNA) where: Base-Base interactions energy: -341.914 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.611 local terms energy: -221.451284 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -44.818 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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -558.987879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.987879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.987879 (E_RNA) where: Base-Base interactions energy: -348.930 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.661 local terms energy: -209.396901 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -46.703 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -558.861295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.861295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861295 (E_RNA) where: Base-Base interactions energy: -363.232 where: short stacking energy: -157.090 Base-Backbone interact. energy: 0.171 local terms energy: -195.801099 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -33.346 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -433.725885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.725885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.725885 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -113.569 Base-Backbone interact. energy: -0.765 local terms energy: -185.802933 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -27.295 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -342.233307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.233307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.233307 (E_RNA) where: Base-Base interactions energy: -160.771 where: short stacking energy: -94.908 Base-Backbone interact. energy: 2.156 local terms energy: -183.617585 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -27.918 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -262.747509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.747509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.747509 (E_RNA) where: Base-Base interactions energy: -136.422 where: short stacking energy: -62.322 Base-Backbone interact. energy: -1.162 local terms energy: -125.162898 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: 1.136 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -217.827787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.827787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.827787 (E_RNA) where: Base-Base interactions energy: -69.897 where: short stacking energy: -62.223 Base-Backbone interact. energy: -0.899 local terms energy: -147.032041 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: 3.068 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -197.808112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.808112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.808112 (E_RNA) where: Base-Base interactions energy: -59.044 where: short stacking energy: -59.104 Base-Backbone interact. energy: -0.251 local terms energy: -138.512756 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: 1.384 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: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -179.806876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.806876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.806876 (E_RNA) where: Base-Base interactions energy: -58.459 where: short stacking energy: -43.302 Base-Backbone interact. energy: -0.448 local terms energy: -120.899208 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: 8.175 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -639.165752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.165752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.165752 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -182.633 Base-Backbone interact. energy: -0.960 local terms energy: -231.647068 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -53.265 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -596.625119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625119 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -181.065 Base-Backbone interact. energy: -2.372 local terms energy: -205.225537 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -26.268 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -528.321954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.321954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.321954 (E_RNA) where: Base-Base interactions energy: -315.634 where: short stacking energy: -143.494 Base-Backbone interact. energy: 0.142 local terms energy: -212.829747 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -39.735 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -530.621574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.621574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.621574 (E_RNA) where: Base-Base interactions energy: -346.980 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.451 local terms energy: -183.190682 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -45.729 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -453.566350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.566350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.566350 (E_RNA) where: Base-Base interactions energy: -260.869 where: short stacking energy: -129.622 Base-Backbone interact. energy: -0.314 local terms energy: -192.383780 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -48.708 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -280.601126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.601126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.601126 (E_RNA) where: Base-Base interactions energy: -126.041 where: short stacking energy: -69.312 Base-Backbone interact. energy: -1.715 local terms energy: -152.844878 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -3.189 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -314.417520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.417520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.417520 (E_RNA) where: Base-Base interactions energy: -147.612 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.322 local terms energy: -166.483329 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -20.516 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: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -226.556594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.556594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.556594 (E_RNA) where: Base-Base interactions energy: -91.888 where: short stacking energy: -73.891 Base-Backbone interact. energy: 0.990 local terms energy: -135.657824 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -207.496775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.496775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.496775 (E_RNA) where: Base-Base interactions energy: -74.459 where: short stacking energy: -62.078 Base-Backbone interact. energy: -1.762 local terms energy: -131.275687 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -24.927 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -194.813063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.813063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.813063 (E_RNA) where: Base-Base interactions energy: -60.102 where: short stacking energy: -46.858 Base-Backbone interact. energy: -1.344 local terms energy: -133.367270 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -1.608 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -660.442039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.442039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.442039 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -190.270 Base-Backbone interact. energy: -0.820 local terms energy: -232.201712 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -65.140 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: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -584.538000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538000 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -179.326 Base-Backbone interact. energy: 2.140 local terms energy: -221.403227 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -52.663 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -566.894897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894897 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.653 local terms energy: -209.012041 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -46.450 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: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -518.964666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.964666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964666 (E_RNA) where: Base-Base interactions energy: -319.900 where: short stacking energy: -149.634 Base-Backbone interact. energy: -1.620 local terms energy: -197.445378 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -46.603 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -439.431104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.431104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.431104 (E_RNA) where: Base-Base interactions energy: -269.875 where: short stacking energy: -128.126 Base-Backbone interact. energy: 0.631 local terms energy: -170.187569 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -30.907 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -333.166779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.166779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.166779 (E_RNA) where: Base-Base interactions energy: -175.885 where: short stacking energy: -101.339 Base-Backbone interact. energy: -1.439 local terms energy: -155.842550 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -20.937 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: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -364.453824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.453824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.453824 (E_RNA) where: Base-Base interactions energy: -189.107 where: short stacking energy: -97.211 Base-Backbone interact. energy: 0.660 local terms energy: -176.006849 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -21.593 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -242.232756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.232756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.232756 (E_RNA) where: Base-Base interactions energy: -97.618 where: short stacking energy: -59.054 Base-Backbone interact. energy: -0.427 local terms energy: -144.187433 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: 3.009 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -204.384098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.384098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.384098 (E_RNA) where: Base-Base interactions energy: -79.731 where: short stacking energy: -48.349 Base-Backbone interact. energy: -1.388 local terms energy: -123.264375 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: 3.562 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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -182.002189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.002189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.002189 (E_RNA) where: Base-Base interactions energy: -55.054 where: short stacking energy: -47.355 Base-Backbone interact. energy: -0.066 local terms energy: -126.882037 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: 11.289 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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -679.655434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.655434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.655434 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -198.623 Base-Backbone interact. energy: 1.572 local terms energy: -243.630893 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -64.913 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -600.336586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336586 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.342 local terms energy: -223.021078 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -551.816622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.816622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.816622 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -174.066 Base-Backbone interact. energy: 0.935 local terms energy: -213.673950 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -52.044 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: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -531.889694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.889694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.889694 (E_RNA) where: Base-Base interactions energy: -320.023 where: short stacking energy: -162.861 Base-Backbone interact. energy: -1.601 local terms energy: -210.265620 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.708 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -475.315758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.315758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.315758 (E_RNA) where: Base-Base interactions energy: -292.314 where: short stacking energy: -130.500 Base-Backbone interact. energy: 2.093 local terms energy: -185.094404 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -40.729 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: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -378.660576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.660576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.660576 (E_RNA) where: Base-Base interactions energy: -202.518 where: short stacking energy: -103.091 Base-Backbone interact. energy: -1.446 local terms energy: -174.695708 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -25.817 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -324.437640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.437640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.437640 (E_RNA) where: Base-Base interactions energy: -169.046 where: short stacking energy: -93.361 Base-Backbone interact. energy: 2.634 local terms energy: -158.026240 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -31.280 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -211.684315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.684315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.684315 (E_RNA) where: Base-Base interactions energy: -79.417 where: short stacking energy: -57.355 Base-Backbone interact. energy: 1.152 local terms energy: -133.419928 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -1.551 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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -192.672499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.672499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.672499 (E_RNA) where: Base-Base interactions energy: -60.966 where: short stacking energy: -37.932 Base-Backbone interact. energy: -1.178 local terms energy: -130.528599 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.688 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -199.006541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.006541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.006541 (E_RNA) where: Base-Base interactions energy: -92.683 where: short stacking energy: -51.693 Base-Backbone interact. energy: -1.818 local terms energy: -104.505692 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: 12.131 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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -671.421527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.421527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.421527 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -200.564 Base-Backbone interact. energy: -0.892 local terms energy: -229.555068 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -57.675 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -618.953745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.953745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.953745 (E_RNA) where: Base-Base interactions energy: -406.039 where: short stacking energy: -169.805 Base-Backbone interact. energy: 0.646 local terms energy: -213.560837 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -539.480582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.480582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.480582 (E_RNA) where: Base-Base interactions energy: -323.702 where: short stacking energy: -162.727 Base-Backbone interact. energy: 0.292 local terms energy: -216.070407 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -50.405 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: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -517.370118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.370118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.370118 (E_RNA) where: Base-Base interactions energy: -306.309 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.380 local terms energy: -210.680778 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -42.071 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -473.032146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.032146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.032146 (E_RNA) where: Base-Base interactions energy: -278.179 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.309 local terms energy: -194.544567 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -38.661 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -365.379792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.379792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.379792 (E_RNA) where: Base-Base interactions energy: -189.545 where: short stacking energy: -98.111 Base-Backbone interact. energy: -0.405 local terms energy: -175.429230 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -14.268 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -291.809805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.809805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.809805 (E_RNA) where: Base-Base interactions energy: -152.362 where: short stacking energy: -70.586 Base-Backbone interact. energy: 4.584 local terms energy: -144.031900 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -9.521 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: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -241.740311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.740311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.740311 (E_RNA) where: Base-Base interactions energy: -86.813 where: short stacking energy: -73.022 Base-Backbone interact. energy: -1.364 local terms energy: -153.563388 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -199.338199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.338199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.338199 (E_RNA) where: Base-Base interactions energy: -64.523 where: short stacking energy: -55.323 Base-Backbone interact. energy: -1.613 local terms energy: -133.201593 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: 5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -181.495173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.495173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.495173 (E_RNA) where: Base-Base interactions energy: -58.201 where: short stacking energy: -31.237 Base-Backbone interact. energy: -2.464 local terms energy: -120.830191 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: 8.182 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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -673.116884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.116884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.116884 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -207.183 Base-Backbone interact. energy: -0.693 local terms energy: -239.879038 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -31.879 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -630.689325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.689325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.689325 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.959 local terms energy: -230.546163 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -54.761 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -553.208048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208048 (E_RNA) where: Base-Base interactions energy: -339.335 where: short stacking energy: -175.910 Base-Backbone interact. energy: -0.581 local terms energy: -213.292160 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -51.367 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -522.413229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.413229 (E_RNA) where: Base-Base interactions energy: -327.252 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.618 local terms energy: -194.543272 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -42.341 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -449.565097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.565097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.565097 (E_RNA) where: Base-Base interactions energy: -271.839 where: short stacking energy: -121.671 Base-Backbone interact. energy: -1.989 local terms energy: -175.737093 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -33.557 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -396.973032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.973032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.973032 (E_RNA) where: Base-Base interactions energy: -219.142 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.519 local terms energy: -177.311631 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -25.582 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -337.436192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.436192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.436192 (E_RNA) where: Base-Base interactions energy: -179.311 where: short stacking energy: -91.671 Base-Backbone interact. energy: -1.807 local terms energy: -156.318164 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -15.488 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -239.337982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.337982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.337982 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -65.548 Base-Backbone interact. energy: -1.544 local terms energy: -152.475179 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -8.947 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -194.028684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.028684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.028684 (E_RNA) where: Base-Base interactions energy: -71.411 where: short stacking energy: -53.329 Base-Backbone interact. energy: -1.879 local terms energy: -120.738894 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: 3.531 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -187.145497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.145497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.145497 (E_RNA) where: Base-Base interactions energy: -54.585 where: short stacking energy: -54.585 Base-Backbone interact. energy: 2.407 local terms energy: -134.966695 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -683.867828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.867828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.867828 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -189.469 Base-Backbone interact. energy: -1.002 local terms energy: -234.398547 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -63.910 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -602.837715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837715 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.994 local terms energy: -201.411280 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -49.055 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -586.158189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.158189 (E_RNA) where: Base-Base interactions energy: -358.494 where: short stacking energy: -180.317 Base-Backbone interact. energy: -0.504 local terms energy: -227.160673 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -53.877 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: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -512.518355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.518355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.518355 (E_RNA) where: Base-Base interactions energy: -305.376 where: short stacking energy: -157.086 Base-Backbone interact. energy: -1.801 local terms energy: -205.341435 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -41.152 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -425.334854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.334854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.334854 (E_RNA) where: Base-Base interactions energy: -256.698 where: short stacking energy: -127.120 Base-Backbone interact. energy: -1.763 local terms energy: -166.874151 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -17.082 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -358.025450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.025450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.025450 (E_RNA) where: Base-Base interactions energy: -181.782 where: short stacking energy: -98.140 Base-Backbone interact. energy: -0.693 local terms energy: -175.550263 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -15.424 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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -313.264710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.264710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.264710 (E_RNA) where: Base-Base interactions energy: -153.718 where: short stacking energy: -90.821 Base-Backbone interact. energy: 0.405 local terms energy: -159.952176 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -15.753 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -257.923834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.923834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.923834 (E_RNA) where: Base-Base interactions energy: -124.545 where: short stacking energy: -71.491 Base-Backbone interact. energy: 1.157 local terms energy: -134.535525 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -6.444 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: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -191.585827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.585827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.585827 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.770 local terms energy: -127.400237 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: 7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -192.128168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.128168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.128168 (E_RNA) where: Base-Base interactions energy: -61.317 where: short stacking energy: -45.564 Base-Backbone interact. energy: -1.415 local terms energy: -129.396063 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: 4.101 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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -666.938785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.938785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.938785 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -209.534 Base-Backbone interact. energy: -0.283 local terms energy: -251.233351 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -72.202 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: 27 Temperature: 0.950000 Total energy: -602.019674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019674 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -181.035 Base-Backbone interact. energy: -1.327 local terms energy: -212.960905 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -53.251 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -560.847268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.847268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847268 (E_RNA) where: Base-Base interactions energy: -353.028 where: short stacking energy: -139.898 Base-Backbone interact. energy: -0.914 local terms energy: -206.904959 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -42.772 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -513.468991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.468991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.468991 (E_RNA) where: Base-Base interactions energy: -317.988 where: short stacking energy: -152.311 Base-Backbone interact. energy: 3.843 local terms energy: -199.323850 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -45.753 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -439.422362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422362 (E_RNA) where: Base-Base interactions energy: -261.921 where: short stacking energy: -121.938 Base-Backbone interact. energy: -1.308 local terms energy: -176.193430 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -30.212 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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -310.964986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.964986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.964986 (E_RNA) where: Base-Base interactions energy: -151.030 where: short stacking energy: -93.932 Base-Backbone interact. energy: -1.048 local terms energy: -158.886625 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -13.100 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -292.145243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.145243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.145243 (E_RNA) where: Base-Base interactions energy: -145.422 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.944 local terms energy: -145.779058 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -8.331 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -265.136812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.136812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.136812 (E_RNA) where: Base-Base interactions energy: -133.448 where: short stacking energy: -68.270 Base-Backbone interact. energy: -0.934 local terms energy: -130.755056 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: 3.851 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: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -212.596018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.596018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.596018 (E_RNA) where: Base-Base interactions energy: -65.835 where: short stacking energy: -47.825 Base-Backbone interact. energy: -1.514 local terms energy: -145.247345 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: 6.360 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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -178.474790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.474790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.474790 (E_RNA) where: Base-Base interactions energy: -62.517 where: short stacking energy: -38.594 Base-Backbone interact. energy: -0.754 local terms energy: -115.203657 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: 7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -646.442381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.442381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.442381 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -161.739 Base-Backbone interact. energy: -1.176 local terms energy: -226.838751 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -41.816 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: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -662.694494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.694494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.694494 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -192.968 Base-Backbone interact. energy: -0.465 local terms energy: -247.617318 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -61.751 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: 28 Temperature: 1.000000 Total energy: -559.007050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.007050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007050 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.329 local terms energy: -199.281320 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -27.729 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: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -537.606817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.606817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.606817 (E_RNA) where: Base-Base interactions energy: -345.939 where: short stacking energy: -157.020 Base-Backbone interact. energy: 0.714 local terms energy: -192.381762 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.790 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -453.676838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.676838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.676838 (E_RNA) where: Base-Base interactions energy: -261.464 where: short stacking energy: -118.328 Base-Backbone interact. energy: 0.142 local terms energy: -192.354976 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -34.856 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -346.590889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.590889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.590889 (E_RNA) where: Base-Base interactions energy: -168.002 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.388 local terms energy: -178.200845 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -28.483 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -362.116052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.116052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.116052 (E_RNA) where: Base-Base interactions energy: -187.853 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.737 local terms energy: -173.526473 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -17.249 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -295.560232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.560232 (E_RNA) where: Base-Base interactions energy: -143.637 where: short stacking energy: -76.417 Base-Backbone interact. energy: -1.056 local terms energy: -150.867541 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -17.964 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -193.291671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.291671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.291671 (E_RNA) where: Base-Base interactions energy: -61.495 where: short stacking energy: -44.884 Base-Backbone interact. energy: -0.300 local terms energy: -131.496115 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -181.611881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.611881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.611881 (E_RNA) where: Base-Base interactions energy: -61.461 where: short stacking energy: -41.083 Base-Backbone interact. energy: 0.742 local terms energy: -120.892976 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: 4.618 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: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -646.498930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.498930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.498930 (E_RNA) where: Base-Base interactions energy: -427.449 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.531 local terms energy: -218.518086 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -49.405 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -640.749003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.749003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.749003 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -185.802 Base-Backbone interact. energy: -0.624 local terms energy: -223.571811 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -592.328062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328062 (E_RNA) where: Base-Base interactions energy: -385.904 where: short stacking energy: -160.945 Base-Backbone interact. energy: 0.335 local terms energy: -206.759611 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -46.943 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -538.743281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.743281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743281 (E_RNA) where: Base-Base interactions energy: -345.042 where: short stacking energy: -146.101 Base-Backbone interact. energy: 1.746 local terms energy: -195.446907 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -36.898 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -430.398385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.398385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.398385 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.815 local terms energy: -186.846799 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -28.967 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -382.850960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.850960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.850960 (E_RNA) where: Base-Base interactions energy: -193.757 where: short stacking energy: -103.281 Base-Backbone interact. energy: -1.169 local terms energy: -187.924556 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -22.982 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -302.905932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.905932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.905932 (E_RNA) where: Base-Base interactions energy: -146.652 where: short stacking energy: -80.170 Base-Backbone interact. energy: 1.368 local terms energy: -157.622076 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -310.554840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.554840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.554840 (E_RNA) where: Base-Base interactions energy: -171.100 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.983 local terms energy: -138.471620 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -18.337 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -207.040393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.040393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.040393 (E_RNA) where: Base-Base interactions energy: -66.427 where: short stacking energy: -43.936 Base-Backbone interact. energy: 2.216 local terms energy: -142.829478 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -182.141809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.141809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.141809 (E_RNA) where: Base-Base interactions energy: -56.804 where: short stacking energy: -38.736 Base-Backbone interact. energy: -0.983 local terms energy: -124.354445 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: 2.048 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -645.587388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.587388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.587388 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -200.588 Base-Backbone interact. energy: -1.107 local terms energy: -229.458466 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -62.386 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -629.502304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.502304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.502304 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -175.593 Base-Backbone interact. energy: -1.506 local terms energy: -215.656167 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -51.412 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: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -577.648123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.648123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648123 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.576 local terms energy: -204.527749 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -46.311 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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -518.598826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.598826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.598826 (E_RNA) where: Base-Base interactions energy: -312.618 where: short stacking energy: -137.926 Base-Backbone interact. energy: -1.286 local terms energy: -204.694565 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -36.893 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -410.295304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.295304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.295304 (E_RNA) where: Base-Base interactions energy: -238.517 where: short stacking energy: -118.392 Base-Backbone interact. energy: 0.140 local terms energy: -171.917994 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -29.128 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -378.066537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.066537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.066537 (E_RNA) where: Base-Base interactions energy: -197.399 where: short stacking energy: -91.758 Base-Backbone interact. energy: -1.026 local terms energy: -179.641681 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -24.595 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -323.226507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.226507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.226507 (E_RNA) where: Base-Base interactions energy: -156.024 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.348 local terms energy: -166.855022 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -13.502 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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -274.460451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.460451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.460451 (E_RNA) where: Base-Base interactions energy: -126.651 where: short stacking energy: -71.695 Base-Backbone interact. energy: -1.399 local terms energy: -146.409680 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -10.761 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: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -261.484928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.484928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.484928 (E_RNA) where: Base-Base interactions energy: -117.536 where: short stacking energy: -57.231 Base-Backbone interact. energy: 0.061 local terms energy: -144.009661 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -2.816 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: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -185.602137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.602137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.602137 (E_RNA) where: Base-Base interactions energy: -56.870 where: short stacking energy: -44.018 Base-Backbone interact. energy: -1.260 local terms energy: -127.472281 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: 0.635 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -658.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.855813 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -199.490 Base-Backbone interact. energy: -0.897 local terms energy: -216.513487 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -57.915 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -613.947983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.947983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.947983 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -167.521 Base-Backbone interact. energy: 1.016 local terms energy: -214.150907 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -42.853 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -559.764280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.764280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.764280 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -162.267 Base-Backbone interact. energy: -1.337 local terms energy: -199.892864 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -37.186 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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -507.545087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.545087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.545087 (E_RNA) where: Base-Base interactions energy: -304.144 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.579 local terms energy: -202.821665 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -36.741 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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -447.869817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.869817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.869817 (E_RNA) where: Base-Base interactions energy: -257.416 where: short stacking energy: -113.700 Base-Backbone interact. energy: -0.694 local terms energy: -189.760419 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -30.421 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -375.729416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.729416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.729416 (E_RNA) where: Base-Base interactions energy: -195.300 where: short stacking energy: -90.772 Base-Backbone interact. energy: -1.474 local terms energy: -178.956119 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -17.518 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -333.261301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.261301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.261301 (E_RNA) where: Base-Base interactions energy: -174.901 where: short stacking energy: -104.022 Base-Backbone interact. energy: 0.976 local terms energy: -159.336284 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -12.439 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -278.120706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.120706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.120706 (E_RNA) where: Base-Base interactions energy: -131.500 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.834 local terms energy: -145.786660 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -8.114 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -246.420269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.420269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.420269 (E_RNA) where: Base-Base interactions energy: -105.704 where: short stacking energy: -58.449 Base-Backbone interact. energy: 1.968 local terms energy: -142.684822 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: 1.096 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -185.188994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.188994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.188994 (E_RNA) where: Base-Base interactions energy: -63.423 where: short stacking energy: -49.099 Base-Backbone interact. energy: 1.519 local terms energy: -123.285439 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -16.339 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: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -677.056253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.056253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.056253 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -184.240 Base-Backbone interact. energy: -0.801 local terms energy: -236.816020 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -60.559 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -599.249758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.249758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.249758 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.711 local terms energy: -218.952266 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.832 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -549.066302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.066302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.066302 (E_RNA) where: Base-Base interactions energy: -356.852 where: short stacking energy: -151.276 Base-Backbone interact. energy: -1.331 local terms energy: -190.883453 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -38.055 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -476.858678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.858678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.858678 (E_RNA) where: Base-Base interactions energy: -285.293 where: short stacking energy: -130.055 Base-Backbone interact. energy: -0.405 local terms energy: -191.160664 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -38.756 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: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -464.269614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269614 (E_RNA) where: Base-Base interactions energy: -278.266 where: short stacking energy: -121.892 Base-Backbone interact. energy: -1.029 local terms energy: -184.974297 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -35.534 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: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -378.305624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.305624 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -95.210 Base-Backbone interact. energy: -0.657 local terms energy: -176.103235 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -314.475278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.475278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.475278 (E_RNA) where: Base-Base interactions energy: -156.376 where: short stacking energy: -88.157 Base-Backbone interact. energy: -0.745 local terms energy: -157.353892 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -14.525 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: 32 Temperature: 1.250000 Total energy: -279.057905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.057905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.057905 (E_RNA) where: Base-Base interactions energy: -124.631 where: short stacking energy: -84.094 Base-Backbone interact. energy: -0.081 local terms energy: -154.346479 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -15.389 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: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -193.112466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.112466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.112466 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -55.724 Base-Backbone interact. energy: -1.334 local terms energy: -118.393356 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: 2.199 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: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -179.493838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.493838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.493838 (E_RNA) where: Base-Base interactions energy: -32.352 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.766 local terms energy: -146.375335 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: 8.457 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: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -683.391781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.391781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.391781 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -194.940 Base-Backbone interact. energy: -1.747 local terms energy: -236.493900 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -64.787 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: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -634.076717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.076717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.076717 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -166.593 Base-Backbone interact. energy: -1.724 local terms energy: -205.051314 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -40.604 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -566.719611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.719611 (E_RNA) where: Base-Base interactions energy: -348.499 where: short stacking energy: -164.797 Base-Backbone interact. energy: -1.669 local terms energy: -216.551376 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -31.015 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: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -469.579604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.579604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.579604 (E_RNA) where: Base-Base interactions energy: -294.780 where: short stacking energy: -126.076 Base-Backbone interact. energy: 0.253 local terms energy: -175.052400 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -28.163 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -513.586976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.586976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.586976 (E_RNA) where: Base-Base interactions energy: -301.947 where: short stacking energy: -141.443 Base-Backbone interact. energy: -1.033 local terms energy: -210.606719 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.482 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -325.203895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.203895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.203895 (E_RNA) where: Base-Base interactions energy: -165.432 where: short stacking energy: -88.491 Base-Backbone interact. energy: -0.592 local terms energy: -159.179582 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -15.161 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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -353.932814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.932814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.932814 (E_RNA) where: Base-Base interactions energy: -214.561 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.667 local terms energy: -138.704795 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -19.370 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -280.212094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.212094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.212094 (E_RNA) where: Base-Base interactions energy: -128.266 where: short stacking energy: -76.236 Base-Backbone interact. energy: 1.896 local terms energy: -153.842088 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -5.832 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: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -194.378206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.378206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.378206 (E_RNA) where: Base-Base interactions energy: -56.339 where: short stacking energy: -52.745 Base-Backbone interact. energy: -0.601 local terms energy: -137.438509 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -7.602 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: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -182.427116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.427116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.427116 (E_RNA) where: Base-Base interactions energy: -69.260 where: short stacking energy: -48.367 Base-Backbone interact. energy: 0.211 local terms energy: -113.377322 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: 6.867 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: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -658.917084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.917084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.917084 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -203.011 Base-Backbone interact. energy: 0.668 local terms energy: -235.702884 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -55.571 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -641.960681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.960681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.960681 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -180.469 Base-Backbone interact. energy: -0.242 local terms energy: -214.223628 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -52.103 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: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -589.761218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.761218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.761218 (E_RNA) where: Base-Base interactions energy: -369.663 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.217 local terms energy: -219.880582 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -44.549 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -498.453181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.453181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.453181 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -136.566 Base-Backbone interact. energy: -1.292 local terms energy: -195.310951 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -36.067 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -506.843150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.843150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.843150 (E_RNA) where: Base-Base interactions energy: -306.504 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.489 local terms energy: -199.850643 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -52.606 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: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -322.076659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.076659 (E_RNA) where: Base-Base interactions energy: -170.576 where: short stacking energy: -88.074 Base-Backbone interact. energy: -1.752 local terms energy: -149.748741 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -13.946 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -325.601346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.601346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.601346 (E_RNA) where: Base-Base interactions energy: -163.130 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.027 local terms energy: -162.444619 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -15.144 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -271.081732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.081732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.081732 (E_RNA) where: Base-Base interactions energy: -138.917 where: short stacking energy: -64.250 Base-Backbone interact. energy: -0.124 local terms energy: -132.040774 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: 4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -193.595115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.595115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.595115 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -54.836 Base-Backbone interact. energy: -0.822 local terms energy: -128.885938 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: 5.005 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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -167.661425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.661425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.661425 (E_RNA) where: Base-Base interactions energy: -52.825 where: short stacking energy: -36.819 Base-Backbone interact. energy: -0.563 local terms energy: -114.273279 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: 12.051 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: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -671.369210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.369210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.369210 (E_RNA) where: Base-Base interactions energy: -451.322 where: short stacking energy: -209.418 Base-Backbone interact. energy: 0.859 local terms energy: -220.906320 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -29.694 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: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -640.172458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.172458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.172458 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -186.747 Base-Backbone interact. energy: -0.472 local terms energy: -232.151682 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -55.128 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: 35 Temperature: 1.000000 Total energy: -597.139835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.139835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.139835 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -142.711 Base-Backbone interact. energy: 1.430 local terms energy: -200.218311 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -39.159 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -532.224628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.224628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224628 (E_RNA) where: Base-Base interactions energy: -325.617 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.052 local terms energy: -206.555328 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -45.306 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -497.840336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.840336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.840336 (E_RNA) where: Base-Base interactions energy: -311.305 where: short stacking energy: -143.972 Base-Backbone interact. energy: 0.762 local terms energy: -187.298231 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -358.668393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.668393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.668393 (E_RNA) where: Base-Base interactions energy: -189.389 where: short stacking energy: -107.197 Base-Backbone interact. energy: 0.084 local terms energy: -169.362574 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -24.446 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -332.619567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.619567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.619567 (E_RNA) where: Base-Base interactions energy: -167.641 where: short stacking energy: -84.088 Base-Backbone interact. energy: -1.150 local terms energy: -163.828532 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -12.089 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: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -197.146745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.146745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.146745 (E_RNA) where: Base-Base interactions energy: -94.594 where: short stacking energy: -53.173 Base-Backbone interact. energy: 1.665 local terms energy: -104.216876 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: 10.083 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -252.502681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.502681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.502681 (E_RNA) where: Base-Base interactions energy: -124.581 where: short stacking energy: -75.184 Base-Backbone interact. energy: 0.530 local terms energy: -128.451515 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -15.302 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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -209.075941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.075941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.075941 (E_RNA) where: Base-Base interactions energy: -71.472 where: short stacking energy: -62.449 Base-Backbone interact. energy: -1.126 local terms energy: -136.478134 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -21.382 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -667.788766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.788766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.788766 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -189.379 Base-Backbone interact. energy: -0.650 local terms energy: -227.269202 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -30.512 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: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -651.940527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.940527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.940527 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -197.812 Base-Backbone interact. energy: -0.293 local terms energy: -224.103004 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -60.633 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: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -608.307587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.307587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.307587 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.135 local terms energy: -206.986519 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -35.864 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -531.295634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.295634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.295634 (E_RNA) where: Base-Base interactions energy: -320.880 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.450 local terms energy: -209.965558 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -38.297 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -488.238394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.238394 (E_RNA) where: Base-Base interactions energy: -306.650 where: short stacking energy: -134.273 Base-Backbone interact. energy: -1.697 local terms energy: -179.891280 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -45.024 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -364.470049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.470049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.470049 (E_RNA) where: Base-Base interactions energy: -196.967 where: short stacking energy: -108.166 Base-Backbone interact. energy: -0.447 local terms energy: -167.055983 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -320.369781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.369781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.369781 (E_RNA) where: Base-Base interactions energy: -148.299 where: short stacking energy: -85.920 Base-Backbone interact. energy: -1.431 local terms energy: -170.640074 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -13.177 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -211.108768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.108768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.108768 (E_RNA) where: Base-Base interactions energy: -69.509 where: short stacking energy: -47.466 Base-Backbone interact. energy: -0.053 local terms energy: -141.546114 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: 5.718 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -269.725920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.725920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.725920 (E_RNA) where: Base-Base interactions energy: -123.004 where: short stacking energy: -71.514 Base-Backbone interact. energy: 1.877 local terms energy: -148.598967 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -4.528 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -180.762566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.762566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.762566 (E_RNA) where: Base-Base interactions energy: -66.539 where: short stacking energy: -49.495 Base-Backbone interact. energy: 1.269 local terms energy: -115.492051 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -12.682 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: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -694.334837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.334837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.334837 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -210.186 Base-Backbone interact. energy: 0.126 local terms energy: -245.466046 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -59.282 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -658.402097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.402097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.402097 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -202.360 Base-Backbone interact. energy: -0.491 local terms energy: -228.202827 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -627.302261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.302261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.302261 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.533 local terms energy: -213.111350 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -41.633 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -527.404094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.404094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.404094 (E_RNA) where: Base-Base interactions energy: -313.772 where: short stacking energy: -154.380 Base-Backbone interact. energy: 6.417 local terms energy: -220.049084 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -48.103 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -462.736428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.736428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736428 (E_RNA) where: Base-Base interactions energy: -277.612 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.396 local terms energy: -184.728721 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -38.145 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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -370.380597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.380597 (E_RNA) where: Base-Base interactions energy: -187.066 where: short stacking energy: -113.243 Base-Backbone interact. energy: 0.156 local terms energy: -183.471140 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -26.491 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -298.357085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.357085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.357085 (E_RNA) where: Base-Base interactions energy: -133.569 where: short stacking energy: -83.367 Base-Backbone interact. energy: -0.441 local terms energy: -164.346199 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -277.181977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.181977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.181977 (E_RNA) where: Base-Base interactions energy: -128.562 where: short stacking energy: -65.455 Base-Backbone interact. energy: 0.405 local terms energy: -149.025764 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -8.119 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -230.282274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.282274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.282274 (E_RNA) where: Base-Base interactions energy: -85.821 where: short stacking energy: -67.999 Base-Backbone interact. energy: -0.724 local terms energy: -143.737806 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: 0.832 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: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -182.115861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.115861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.115861 (E_RNA) where: Base-Base interactions energy: -70.580 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.395 local terms energy: -111.140846 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: 3.627 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -669.331184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.331184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.331184 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -194.969 Base-Backbone interact. energy: -0.748 local terms energy: -235.048700 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -56.660 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -630.347608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.347608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.347608 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -180.715 Base-Backbone interact. energy: -0.494 local terms energy: -228.062362 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -59.790 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -613.783080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.783080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.783080 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -152.588 Base-Backbone interact. energy: -2.141 local terms energy: -201.700762 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -46.157 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: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -537.005138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.005138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.005138 (E_RNA) where: Base-Base interactions energy: -339.610 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.237 local terms energy: -197.158479 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -45.372 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -469.141954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.141954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.141954 (E_RNA) where: Base-Base interactions energy: -284.407 where: short stacking energy: -108.449 Base-Backbone interact. energy: 1.871 local terms energy: -186.606514 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -31.774 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -361.304863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.304863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.304863 (E_RNA) where: Base-Base interactions energy: -182.931 where: short stacking energy: -100.950 Base-Backbone interact. energy: -1.279 local terms energy: -177.095054 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -25.489 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: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -304.343120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.343120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.343120 (E_RNA) where: Base-Base interactions energy: -139.832 where: short stacking energy: -76.313 Base-Backbone interact. energy: 0.281 local terms energy: -164.792407 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -9.703 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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -271.787291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.787291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.787291 (E_RNA) where: Base-Base interactions energy: -116.767 where: short stacking energy: -62.449 Base-Backbone interact. energy: 0.435 local terms energy: -155.455243 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: 2.242 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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -237.477162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.477162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.477162 (E_RNA) where: Base-Base interactions energy: -111.347 where: short stacking energy: -52.960 Base-Backbone interact. energy: -1.240 local terms energy: -124.890868 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: 1.417 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -194.302233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.302233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.302233 (E_RNA) where: Base-Base interactions energy: -45.362 where: short stacking energy: -45.458 Base-Backbone interact. energy: 3.420 local terms energy: -152.360040 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: 3.405 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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -677.829111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.829111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.829111 (E_RNA) where: Base-Base interactions energy: -462.783 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.306 local terms energy: -214.740142 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -45.969 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -631.129125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.129125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.129125 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -178.686 Base-Backbone interact. energy: -0.307 local terms energy: -224.870282 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -52.104 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -578.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566651 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -167.045 Base-Backbone interact. energy: -1.023 local terms energy: -209.054364 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -46.140 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -536.581952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581952 (E_RNA) where: Base-Base interactions energy: -332.556 where: short stacking energy: -142.274 Base-Backbone interact. energy: 1.037 local terms energy: -205.063113 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -52.850 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -503.492869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.492869 (E_RNA) where: Base-Base interactions energy: -299.792 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.765 local terms energy: -202.936750 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -45.769 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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -386.808369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.808369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.808369 (E_RNA) where: Base-Base interactions energy: -214.565 where: short stacking energy: -111.278 Base-Backbone interact. energy: 0.201 local terms energy: -172.444820 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -27.562 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -287.900632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.900632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.900632 (E_RNA) where: Base-Base interactions energy: -144.167 where: short stacking energy: -90.613 Base-Backbone interact. energy: -1.763 local terms energy: -141.970664 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -12.382 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -270.110627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.110627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.110627 (E_RNA) where: Base-Base interactions energy: -130.702 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.118 local terms energy: -139.290378 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -7.796 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -201.673217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.673217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.673217 (E_RNA) where: Base-Base interactions energy: -91.704 where: short stacking energy: -51.964 Base-Backbone interact. energy: -1.786 local terms energy: -108.183180 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: 4.895 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -180.328046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.328046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.328046 (E_RNA) where: Base-Base interactions energy: -57.017 where: short stacking energy: -49.865 Base-Backbone interact. energy: 3.226 local terms energy: -126.536889 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: 3.070 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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -674.135030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.135030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.135030 (E_RNA) where: Base-Base interactions energy: -462.412 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.839 local terms energy: -210.883251 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -45.719 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -628.641504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.641504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.641504 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -173.446 Base-Backbone interact. energy: -1.581 local terms energy: -222.953853 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -55.506 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -582.347073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.347073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.347073 (E_RNA) where: Base-Base interactions energy: -380.685 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.830 local terms energy: -200.831406 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -551.170702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.170702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170702 (E_RNA) where: Base-Base interactions energy: -349.350 where: short stacking energy: -152.668 Base-Backbone interact. energy: 0.036 local terms energy: -201.857034 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -43.292 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -473.528499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.528499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.528499 (E_RNA) where: Base-Base interactions energy: -278.139 where: short stacking energy: -137.581 Base-Backbone interact. energy: -0.276 local terms energy: -195.113706 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -42.373 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -381.827563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.827563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.827563 (E_RNA) where: Base-Base interactions energy: -190.187 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.771 local terms energy: -190.869744 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -30.039 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: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -261.076234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.076234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.076234 (E_RNA) where: Base-Base interactions energy: -104.419 where: short stacking energy: -58.683 Base-Backbone interact. energy: -0.734 local terms energy: -155.923702 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -5.202 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -261.381454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.381454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.381454 (E_RNA) where: Base-Base interactions energy: -115.458 where: short stacking energy: -67.055 Base-Backbone interact. energy: -0.523 local terms energy: -145.400282 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -8.024 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -198.262476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.262476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.262476 (E_RNA) where: Base-Base interactions energy: -63.065 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.716 local terms energy: -134.481805 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -0.282 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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -185.931122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.931122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.931122 (E_RNA) where: Base-Base interactions energy: -50.593 where: short stacking energy: -28.991 Base-Backbone interact. energy: -0.761 local terms energy: -134.576313 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: 3.470 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -677.908870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.908870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.908870 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -193.856 Base-Backbone interact. energy: -0.892 local terms energy: -233.492600 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -54.404 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -623.318395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.318395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.318395 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -163.658 Base-Backbone interact. energy: -1.242 local terms energy: -220.664788 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -50.202 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -565.954112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954112 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.792 local terms energy: -222.054726 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -44.036 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -527.473231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.473231 (E_RNA) where: Base-Base interactions energy: -316.789 where: short stacking energy: -142.651 Base-Backbone interact. energy: -1.589 local terms energy: -209.095635 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -43.647 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -484.928029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.928029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.928029 (E_RNA) where: Base-Base interactions energy: -300.452 where: short stacking energy: -112.334 Base-Backbone interact. energy: 0.126 local terms energy: -184.602395 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -371.357910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.357910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.357910 (E_RNA) where: Base-Base interactions energy: -210.645 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.980 local terms energy: -159.733313 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -16.050 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -283.583517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.583517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.583517 (E_RNA) where: Base-Base interactions energy: -141.759 where: short stacking energy: -66.832 Base-Backbone interact. energy: -0.486 local terms energy: -141.338990 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: 4.748 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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -291.617179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.617179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.617179 (E_RNA) where: Base-Base interactions energy: -141.590 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.113 local terms energy: -149.913993 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -7.276 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -184.993948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.993948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.993948 (E_RNA) where: Base-Base interactions energy: -56.608 where: short stacking energy: -52.706 Base-Backbone interact. energy: -1.492 local terms energy: -126.893545 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: 3.376 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: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -175.637372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.637372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.637372 (E_RNA) where: Base-Base interactions energy: -49.163 where: short stacking energy: -43.680 Base-Backbone interact. energy: -1.014 local terms energy: -125.460882 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: 2.922 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: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -681.019089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.019089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.019089 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -184.349 Base-Backbone interact. energy: -1.408 local terms energy: -255.432078 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -60.908 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -620.998935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.998935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.998935 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -170.328 Base-Backbone interact. energy: 1.103 local terms energy: -213.140736 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -45.408 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -569.864469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864469 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.342 local terms energy: -205.349474 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -37.209 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -523.653799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.653799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.653799 (E_RNA) where: Base-Base interactions energy: -317.550 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.475 local terms energy: -205.628755 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -44.327 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: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -485.906666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.906666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.906666 (E_RNA) where: Base-Base interactions energy: -302.203 where: short stacking energy: -136.232 Base-Backbone interact. energy: 0.828 local terms energy: -184.531871 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -335.034634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.034634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.034634 (E_RNA) where: Base-Base interactions energy: -179.615 where: short stacking energy: -83.063 Base-Backbone interact. energy: 0.524 local terms energy: -155.944275 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -10.285 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -299.815707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.815707 (E_RNA) where: Base-Base interactions energy: -144.514 where: short stacking energy: -77.999 Base-Backbone interact. energy: -0.685 local terms energy: -154.616097 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -9.515 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: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -286.903140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.903140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.903140 (E_RNA) where: Base-Base interactions energy: -156.610 where: short stacking energy: -70.894 Base-Backbone interact. energy: 0.089 local terms energy: -130.382811 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: 3.701 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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -197.399605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.399605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.399605 (E_RNA) where: Base-Base interactions energy: -67.170 where: short stacking energy: -53.262 Base-Backbone interact. energy: -0.225 local terms energy: -130.004527 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -0.221 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: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -207.798116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.798116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.798116 (E_RNA) where: Base-Base interactions energy: -79.897 where: short stacking energy: -54.868 Base-Backbone interact. energy: -3.233 local terms energy: -124.667875 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -4.538 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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -674.988639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.988639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.988639 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -197.205 Base-Backbone interact. energy: 0.015 local terms energy: -232.551526 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -57.283 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -614.251556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.251556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251556 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.609 local terms energy: -215.277080 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -45.718 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -592.293016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293016 (E_RNA) where: Base-Base interactions energy: -389.161 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.311 local terms energy: -202.821211 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -39.432 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -547.485943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.485943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485943 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -170.189 Base-Backbone interact. energy: 1.323 local terms energy: -199.559866 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.141 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -489.700953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.700953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.700953 (E_RNA) where: Base-Base interactions energy: -295.571 where: short stacking energy: -129.947 Base-Backbone interact. energy: 3.503 local terms energy: -197.632990 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -36.703 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: 43 Temperature: 1.150000 Total energy: -376.638386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.638386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.638386 (E_RNA) where: Base-Base interactions energy: -220.250 where: short stacking energy: -80.315 Base-Backbone interact. energy: -1.536 local terms energy: -154.851444 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -12.388 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -309.292764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.292764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.292764 (E_RNA) where: Base-Base interactions energy: -158.631 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.354 local terms energy: -150.308619 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -9.727 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: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -239.747520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.747520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.747520 (E_RNA) where: Base-Base interactions energy: -97.582 where: short stacking energy: -53.899 Base-Backbone interact. energy: -2.213 local terms energy: -139.952822 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -4.575 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: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -286.770905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.770905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.770905 (E_RNA) where: Base-Base interactions energy: -143.464 where: short stacking energy: -74.844 Base-Backbone interact. energy: 1.483 local terms energy: -144.790146 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -186.937920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.937920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.937920 (E_RNA) where: Base-Base interactions energy: -52.409 where: short stacking energy: -50.937 Base-Backbone interact. energy: 2.606 local terms energy: -137.134796 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -0.855 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -683.388516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.388516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.388516 (E_RNA) where: Base-Base interactions energy: -457.364 where: short stacking energy: -198.425 Base-Backbone interact. energy: -0.894 local terms energy: -225.130758 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -57.481 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -620.595642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.595642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.595642 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -187.238 Base-Backbone interact. energy: 0.852 local terms energy: -221.501957 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -53.901 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: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -594.424033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424033 (E_RNA) where: Base-Base interactions energy: -385.169 where: short stacking energy: -153.115 Base-Backbone interact. energy: -2.320 local terms energy: -206.934766 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -535.437910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.437910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.437910 (E_RNA) where: Base-Base interactions energy: -306.253 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.530 local terms energy: -228.654223 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -53.553 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -524.975810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.975810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.975810 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.482 local terms energy: -170.450837 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -43.968 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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -375.787582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.787582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.787582 (E_RNA) where: Base-Base interactions energy: -210.760 where: short stacking energy: -103.023 Base-Backbone interact. energy: 0.010 local terms energy: -165.038074 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -23.124 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -326.172173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.172173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.172173 (E_RNA) where: Base-Base interactions energy: -171.452 where: short stacking energy: -94.346 Base-Backbone interact. energy: -3.124 local terms energy: -151.595978 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -8.208 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -206.420981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.420981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.420981 (E_RNA) where: Base-Base interactions energy: -65.664 where: short stacking energy: -57.880 Base-Backbone interact. energy: -1.103 local terms energy: -139.653875 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -197.095988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.095988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.095988 (E_RNA) where: Base-Base interactions energy: -56.052 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.002 local terms energy: -141.041260 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: 4.850 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -235.846302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.846302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.846302 (E_RNA) where: Base-Base interactions energy: -106.216 where: short stacking energy: -62.378 Base-Backbone interact. energy: 0.908 local terms energy: -130.538400 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: 0.419 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: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -665.931095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.931095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.931095 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -189.314 Base-Backbone interact. energy: 0.521 local terms energy: -229.314382 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -55.607 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -622.377948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.377948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.377948 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.975 local terms energy: -207.194996 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.755 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -577.598249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598249 (E_RNA) where: Base-Base interactions energy: -365.975 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.684 local terms energy: -210.939239 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -46.910 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -537.120629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.120629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.120629 (E_RNA) where: Base-Base interactions energy: -322.486 where: short stacking energy: -148.084 Base-Backbone interact. energy: 1.158 local terms energy: -215.793368 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -45.957 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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -560.355920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.355920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355920 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -135.986 Base-Backbone interact. energy: -2.073 local terms energy: -213.752830 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -43.243 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: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -371.249020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.249020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.249020 (E_RNA) where: Base-Base interactions energy: -221.362 where: short stacking energy: -89.862 Base-Backbone interact. energy: 1.594 local terms energy: -151.480700 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -15.774 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: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -303.738584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.738584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.738584 (E_RNA) where: Base-Base interactions energy: -157.366 where: short stacking energy: -92.480 Base-Backbone interact. energy: -0.412 local terms energy: -145.961161 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -7.996 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: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -196.685593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.685593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.685593 (E_RNA) where: Base-Base interactions energy: -62.174 where: short stacking energy: -53.039 Base-Backbone interact. energy: -0.425 local terms energy: -134.085737 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -1.772 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: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -201.822463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.822463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.822463 (E_RNA) where: Base-Base interactions energy: -59.738 where: short stacking energy: -53.578 Base-Backbone interact. energy: -2.414 local terms energy: -139.670149 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -16.478 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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -237.775455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.775455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.775455 (E_RNA) where: Base-Base interactions energy: -102.443 where: short stacking energy: -72.561 Base-Backbone interact. energy: 3.172 local terms energy: -138.504415 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -5.348 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: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -659.811914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.811914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.811914 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -198.587 Base-Backbone interact. energy: -0.829 local terms energy: -223.933924 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -53.844 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -637.657223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.657223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.657223 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -181.189 Base-Backbone interact. energy: -1.069 local terms energy: -216.333994 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -56.026 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -574.027794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027794 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -172.413 Base-Backbone interact. energy: 1.642 local terms energy: -198.703861 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -47.011 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -581.012217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.012217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.012217 (E_RNA) where: Base-Base interactions energy: -359.038 where: short stacking energy: -176.890 Base-Backbone interact. energy: -1.078 local terms energy: -220.896850 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -52.593 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -526.752298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.752298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.752298 (E_RNA) where: Base-Base interactions energy: -339.533 where: short stacking energy: -146.771 Base-Backbone interact. energy: -1.449 local terms energy: -185.769892 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -38.602 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -358.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.827687 (E_RNA) where: Base-Base interactions energy: -192.715 where: short stacking energy: -104.320 Base-Backbone interact. energy: 0.083 local terms energy: -166.195401 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -29.189 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: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -278.133964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.133964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.133964 (E_RNA) where: Base-Base interactions energy: -127.679 where: short stacking energy: -70.632 Base-Backbone interact. energy: -0.114 local terms energy: -150.341691 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -2.686 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -221.914028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.914028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.914028 (E_RNA) where: Base-Base interactions energy: -77.239 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.301 local terms energy: -144.374123 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -1.272 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -247.783568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.783568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.783568 (E_RNA) where: Base-Base interactions energy: -116.930 where: short stacking energy: -61.138 Base-Backbone interact. energy: -0.265 local terms energy: -130.588141 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -4.232 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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -192.269636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.269636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.269636 (E_RNA) where: Base-Base interactions energy: -69.122 where: short stacking energy: -39.345 Base-Backbone interact. energy: -1.370 local terms energy: -121.777937 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: 11.774 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: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -668.198067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.198067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.198067 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -198.505 Base-Backbone interact. energy: 0.415 local terms energy: -239.351829 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -56.636 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -611.515174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.515174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.515174 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.005 local terms energy: -222.076785 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -44.885 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -599.881277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.881277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881277 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -165.353 Base-Backbone interact. energy: -1.362 local terms energy: -211.440933 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -58.436 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -558.741595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741595 (E_RNA) where: Base-Base interactions energy: -343.031 where: short stacking energy: -160.261 Base-Backbone interact. energy: -1.630 local terms energy: -214.080456 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -58.559 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -546.779185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.779185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.779185 (E_RNA) where: Base-Base interactions energy: -367.024 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.443 local terms energy: -179.312416 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -50.379 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: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -419.563401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.563401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.563401 (E_RNA) where: Base-Base interactions energy: -251.723 where: short stacking energy: -114.486 Base-Backbone interact. energy: 2.058 local terms energy: -169.897955 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -25.613 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: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -315.287838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.287838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.287838 (E_RNA) where: Base-Base interactions energy: -160.568 where: short stacking energy: -87.543 Base-Backbone interact. energy: -2.532 local terms energy: -152.188079 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -11.809 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -273.020733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.020733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.020733 (E_RNA) where: Base-Base interactions energy: -130.354 where: short stacking energy: -69.230 Base-Backbone interact. energy: -2.085 local terms energy: -140.581752 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -13.450 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -190.820982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.820982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.820982 (E_RNA) where: Base-Base interactions energy: -63.514 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.736 local terms energy: -126.571555 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: 5.058 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -179.135370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.135370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.135370 (E_RNA) where: Base-Base interactions energy: -55.265 where: short stacking energy: -48.725 Base-Backbone interact. energy: 0.618 local terms energy: -124.488488 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: 2.699 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -648.536656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.536656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.536656 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -182.361 Base-Backbone interact. energy: -2.272 local terms energy: -220.418909 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -48.766 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -663.433072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.433072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.433072 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -202.813 Base-Backbone interact. energy: -0.351 local terms energy: -238.192964 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -59.610 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -599.344693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344693 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -174.997 Base-Backbone interact. energy: 1.302 local terms energy: -224.151039 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -49.958 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -551.747907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.747907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.747907 (E_RNA) where: Base-Base interactions energy: -333.593 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.299 local terms energy: -217.856060 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -48.866 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -520.296392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.296392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296392 (E_RNA) where: Base-Base interactions energy: -318.010 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.455 local terms energy: -201.832280 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -34.296 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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -443.775829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.775829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.775829 (E_RNA) where: Base-Base interactions energy: -260.040 where: short stacking energy: -100.287 Base-Backbone interact. energy: -2.088 local terms energy: -181.648475 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -23.744 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -311.741691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.741691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.741691 (E_RNA) where: Base-Base interactions energy: -150.241 where: short stacking energy: -74.307 Base-Backbone interact. energy: -1.592 local terms energy: -159.908674 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -13.277 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -265.004134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.004134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.004134 (E_RNA) where: Base-Base interactions energy: -124.421 where: short stacking energy: -59.771 Base-Backbone interact. energy: -1.259 local terms energy: -139.324000 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.272 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -215.892164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.892164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.892164 (E_RNA) where: Base-Base interactions energy: -86.725 where: short stacking energy: -63.106 Base-Backbone interact. energy: -2.186 local terms energy: -126.981225 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.417 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: 48 Temperature: 1.350000 Total energy: -169.328333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.328333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.328333 (E_RNA) where: Base-Base interactions energy: -54.162 where: short stacking energy: -46.906 Base-Backbone interact. energy: -1.330 local terms energy: -113.836232 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -2.629 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -667.651548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.651548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.651548 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -176.256 Base-Backbone interact. energy: -1.664 local terms energy: -222.934596 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -32.735 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -668.953339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.953339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.953339 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -191.078 Base-Backbone interact. energy: -1.316 local terms energy: -225.401277 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -60.054 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -549.050982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.050982 (E_RNA) where: Base-Base interactions energy: -340.028 where: short stacking energy: -160.461 Base-Backbone interact. energy: 0.600 local terms energy: -209.623258 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.257708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.257708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.257708 (E_RNA) where: Base-Base interactions energy: -355.932 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.342 local terms energy: -188.983398 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -38.482 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -514.638132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.638132 (E_RNA) where: Base-Base interactions energy: -313.319 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.348 local terms energy: -200.971747 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -41.332 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: 49 Temperature: 1.150000 Total energy: -441.686794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.686794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.686794 (E_RNA) where: Base-Base interactions energy: -264.822 where: short stacking energy: -129.264 Base-Backbone interact. energy: -2.189 local terms energy: -174.675482 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -307.771940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.771940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.771940 (E_RNA) where: Base-Base interactions energy: -160.080 where: short stacking energy: -83.057 Base-Backbone interact. energy: 0.135 local terms energy: -147.827396 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -19.217 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -260.664777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.664777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.664777 (E_RNA) where: Base-Base interactions energy: -121.316 where: short stacking energy: -67.778 Base-Backbone interact. energy: 2.786 local terms energy: -142.135050 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -2.707 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -197.426935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.426935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.426935 (E_RNA) where: Base-Base interactions energy: -72.017 where: short stacking energy: -59.076 Base-Backbone interact. energy: -0.572 local terms energy: -124.837737 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: 7.628 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -190.257054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.257054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.257054 (E_RNA) where: Base-Base interactions energy: -66.352 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.940 local terms energy: -122.965115 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -1.529 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -663.138751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.138751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.138751 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -170.921 Base-Backbone interact. energy: 0.634 local terms energy: -226.825310 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -47.108 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -646.956669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.956669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.956669 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -173.803 Base-Backbone interact. energy: -2.205 local terms energy: -228.192909 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -46.790 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -565.434385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434385 (E_RNA) where: Base-Base interactions energy: -354.323 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.111 local terms energy: -210.999592 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -47.787 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -564.024118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024118 (E_RNA) where: Base-Base interactions energy: -359.284 where: short stacking energy: -160.958 Base-Backbone interact. energy: 1.051 local terms energy: -205.790794 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -54.797 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -507.089535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.089535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.089535 (E_RNA) where: Base-Base interactions energy: -318.413 where: short stacking energy: -139.592 Base-Backbone interact. energy: -1.078 local terms energy: -187.598142 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -506.750443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.750443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.750443 (E_RNA) where: Base-Base interactions energy: -322.541 where: short stacking energy: -130.054 Base-Backbone interact. energy: -0.352 local terms energy: -183.856757 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -37.614 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -289.007794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.007794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.007794 (E_RNA) where: Base-Base interactions energy: -144.150 where: short stacking energy: -75.656 Base-Backbone interact. energy: -2.213 local terms energy: -142.645196 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -16.489 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -282.804575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.804575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.804575 (E_RNA) where: Base-Base interactions energy: -141.111 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.695 local terms energy: -140.998652 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -2.519 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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -208.906232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.906232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.906232 (E_RNA) where: Base-Base interactions energy: -79.339 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.618 local terms energy: -128.949472 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -195.312745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.312745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.312745 (E_RNA) where: Base-Base interactions energy: -59.395 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.798 local terms energy: -135.119815 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -1.610 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -658.316601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.316601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.316601 (E_RNA) where: Base-Base interactions energy: -445.317 where: short stacking energy: -175.936 Base-Backbone interact. energy: -0.610 local terms energy: -212.389099 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -48.409 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -643.944147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.944147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.944147 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -184.449 Base-Backbone interact. energy: -0.799 local terms energy: -211.061644 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.672 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: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -573.201316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.201316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.201316 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -159.855 Base-Backbone interact. energy: 0.833 local terms energy: -212.902072 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -44.646 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: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -553.361316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.361316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361316 (E_RNA) where: Base-Base interactions energy: -352.270 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.403 local terms energy: -200.688258 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -38.453 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: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -516.687178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.687178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.687178 (E_RNA) where: Base-Base interactions energy: -329.313 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.501 local terms energy: -186.873997 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -42.149 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -517.352260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.352260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.352260 (E_RNA) where: Base-Base interactions energy: -325.277 where: short stacking energy: -127.832 Base-Backbone interact. energy: -0.307 local terms energy: -191.767950 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -37.855 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -292.985279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.985279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985279 (E_RNA) where: Base-Base interactions energy: -146.236 where: short stacking energy: -87.755 Base-Backbone interact. energy: -0.716 local terms energy: -146.033432 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -278.830980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.830980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.830980 (E_RNA) where: Base-Base interactions energy: -139.509 where: short stacking energy: -53.381 Base-Backbone interact. energy: 4.140 local terms energy: -143.462717 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -6.982 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -218.182910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.182910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.182910 (E_RNA) where: Base-Base interactions energy: -85.531 where: short stacking energy: -54.476 Base-Backbone interact. energy: -2.125 local terms energy: -130.526823 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -8.386 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -188.587711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.587711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.587711 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -53.349 Base-Backbone interact. energy: -0.301 local terms energy: -127.336696 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -681.080406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.080406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.080406 (E_RNA) where: Base-Base interactions energy: -450.988 where: short stacking energy: -185.553 Base-Backbone interact. energy: 1.335 local terms energy: -231.427426 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -59.537 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -654.242687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.242687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.242687 (E_RNA) where: Base-Base interactions energy: -416.961 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.616 local terms energy: -236.665391 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -61.184 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: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -602.220040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.220040 (E_RNA) where: Base-Base interactions energy: -377.550 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.600 local terms energy: -224.069417 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -51.995 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -548.354661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.354661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.354661 (E_RNA) where: Base-Base interactions energy: -353.575 where: short stacking energy: -157.115 Base-Backbone interact. energy: -1.271 local terms energy: -193.508559 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -53.070 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -521.220029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.220029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.220029 (E_RNA) where: Base-Base interactions energy: -337.191 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.442 local terms energy: -183.587311 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -40.936 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -409.463890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.463890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.463890 (E_RNA) where: Base-Base interactions energy: -241.928 where: short stacking energy: -102.802 Base-Backbone interact. energy: -1.147 local terms energy: -166.389280 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -18.291 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -308.662218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.662218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.662218 (E_RNA) where: Base-Base interactions energy: -140.294 where: short stacking energy: -76.716 Base-Backbone interact. energy: 0.475 local terms energy: -168.843423 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -283.070517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.070517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.070517 (E_RNA) where: Base-Base interactions energy: -129.974 where: short stacking energy: -80.141 Base-Backbone interact. energy: 0.461 local terms energy: -153.557510 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -20.890 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -219.210183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.210183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.210183 (E_RNA) where: Base-Base interactions energy: -64.644 where: short stacking energy: -59.322 Base-Backbone interact. energy: 1.133 local terms energy: -155.698464 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -1.305 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: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -198.793064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.793064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.793064 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -45.482 Base-Backbone interact. energy: -1.131 local terms energy: -132.153507 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: 1.171 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: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -679.314971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.314971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.314971 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -185.898 Base-Backbone interact. energy: -1.763 local terms energy: -233.920567 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -677.469126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.469126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.469126 (E_RNA) where: Base-Base interactions energy: -447.100 where: short stacking energy: -182.368 Base-Backbone interact. energy: -0.975 local terms energy: -229.394738 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -54.997 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -591.584197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584197 (E_RNA) where: Base-Base interactions energy: -362.473 where: short stacking energy: -186.334 Base-Backbone interact. energy: -0.963 local terms energy: -228.148548 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -56.592 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -540.748551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748551 (E_RNA) where: Base-Base interactions energy: -330.291 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.733 local terms energy: -209.725131 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -48.495 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -528.566546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.566546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.566546 (E_RNA) where: Base-Base interactions energy: -335.579 where: short stacking energy: -132.616 Base-Backbone interact. energy: -1.705 local terms energy: -191.283037 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -35.735 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -419.104739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.104739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.104739 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -116.853 Base-Backbone interact. energy: 0.492 local terms energy: -173.016525 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -25.231 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -308.520848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.520848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.520848 (E_RNA) where: Base-Base interactions energy: -140.668 where: short stacking energy: -87.137 Base-Backbone interact. energy: -1.543 local terms energy: -166.309821 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -10.890 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -274.754418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.754418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.754418 (E_RNA) where: Base-Base interactions energy: -128.577 where: short stacking energy: -80.091 Base-Backbone interact. energy: -1.934 local terms energy: -144.243053 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -17.015 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -191.484356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.484356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.484356 (E_RNA) where: Base-Base interactions energy: -55.226 where: short stacking energy: -52.224 Base-Backbone interact. energy: 2.378 local terms energy: -138.636484 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: 1.718 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -171.620265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.620265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.620265 (E_RNA) where: Base-Base interactions energy: -50.298 where: short stacking energy: -44.521 Base-Backbone interact. energy: 2.742 local terms energy: -124.064601 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: 8.118 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: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -678.130073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.130073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.130073 (E_RNA) where: Base-Base interactions energy: -445.269 where: short stacking energy: -179.603 Base-Backbone interact. energy: -1.184 local terms energy: -231.677440 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -54.700 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -667.904594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.904594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.904594 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -197.544 Base-Backbone interact. energy: 4.133 local terms energy: -248.404047 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -62.310 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -558.128230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128230 (E_RNA) where: Base-Base interactions energy: -346.266 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.746 local terms energy: -211.116679 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -46.478 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -508.609782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.609782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.609782 (E_RNA) where: Base-Base interactions energy: -312.613 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.451 local terms energy: -195.545924 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -43.652 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -449.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.534090 (E_RNA) where: Base-Base interactions energy: -264.728 where: short stacking energy: -127.427 Base-Backbone interact. energy: -2.794 local terms energy: -182.012066 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -499.774557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.774557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.774557 (E_RNA) where: Base-Base interactions energy: -305.162 where: short stacking energy: -126.671 Base-Backbone interact. energy: 0.093 local terms energy: -194.705650 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -36.943 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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -336.520846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.520846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.520846 (E_RNA) where: Base-Base interactions energy: -198.857 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.421 local terms energy: -137.242497 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -16.150 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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -262.769227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.769227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.769227 (E_RNA) where: Base-Base interactions energy: -126.446 where: short stacking energy: -59.759 Base-Backbone interact. energy: 0.949 local terms energy: -137.272021 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -0.785 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -219.435114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.435114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.435114 (E_RNA) where: Base-Base interactions energy: -99.262 where: short stacking energy: -60.325 Base-Backbone interact. energy: 0.817 local terms energy: -120.990227 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -0.164 tors. eta vs tors. theta energy: -2.020 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -175.972524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.972524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.972524 (E_RNA) where: Base-Base interactions energy: -67.662 where: short stacking energy: -37.378 Base-Backbone interact. energy: -0.594 local terms energy: -107.717450 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: 11.887 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: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -679.186539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.186539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.186539 (E_RNA) where: Base-Base interactions energy: -448.647 where: short stacking energy: -190.491 Base-Backbone interact. energy: -1.555 local terms energy: -228.984686 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -53.034 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: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -647.828983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.828983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.828983 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -188.836 Base-Backbone interact. energy: -0.003 local terms energy: -212.478523 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -57.331 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: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -573.708737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.708737 (E_RNA) where: Base-Base interactions energy: -346.414 where: short stacking energy: -163.014 Base-Backbone interact. energy: 0.413 local terms energy: -227.707297 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -50.363 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -514.517104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.517104 (E_RNA) where: Base-Base interactions energy: -327.133 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.586 local terms energy: -186.798153 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -45.828 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -479.173825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.173825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.173825 (E_RNA) where: Base-Base interactions energy: -301.991 where: short stacking energy: -127.622 Base-Backbone interact. energy: 1.691 local terms energy: -178.873335 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -27.644 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -489.456094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.456094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.456094 (E_RNA) where: Base-Base interactions energy: -308.548 where: short stacking energy: -133.517 Base-Backbone interact. energy: -1.996 local terms energy: -178.912312 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -38.050 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -340.753117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.753117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.753117 (E_RNA) where: Base-Base interactions energy: -170.842 where: short stacking energy: -78.275 Base-Backbone interact. energy: 0.267 local terms energy: -170.178498 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -8.932 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: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -213.911942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.911942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911942 (E_RNA) where: Base-Base interactions energy: -73.291 where: short stacking energy: -65.809 Base-Backbone interact. energy: -0.176 local terms energy: -140.445041 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -5.581 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: 55 Temperature: 1.300000 Total energy: -232.476890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.476890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.476890 (E_RNA) where: Base-Base interactions energy: -112.057 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.588 local terms energy: -119.831684 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: 2.239 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -210.748696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.748696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.748696 (E_RNA) where: Base-Base interactions energy: -101.819 where: short stacking energy: -60.537 Base-Backbone interact. energy: -1.109 local terms energy: -107.821217 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: 4.180 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -681.286764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.286764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.286764 (E_RNA) where: Base-Base interactions energy: -457.755 where: short stacking energy: -172.496 Base-Backbone interact. energy: -1.453 local terms energy: -222.078794 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -58.789 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: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -621.014848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.014848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.014848 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -180.585 Base-Backbone interact. energy: -2.691 local terms energy: -228.201654 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -60.741 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -587.726278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726278 (E_RNA) where: Base-Base interactions energy: -372.497 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.985 local terms energy: -214.244793 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -50.934 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -518.844898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.844898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.844898 (E_RNA) where: Base-Base interactions energy: -313.139 where: short stacking energy: -148.383 Base-Backbone interact. energy: -1.366 local terms energy: -204.339818 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -46.553 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -538.434588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434588 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -151.341 Base-Backbone interact. energy: -2.940 local terms energy: -198.547406 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -47.320 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: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -459.587798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.587798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.587798 (E_RNA) where: Base-Base interactions energy: -273.678 where: short stacking energy: -141.372 Base-Backbone interact. energy: -2.259 local terms energy: -183.650859 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -34.882 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -376.068535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.068535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.068535 (E_RNA) where: Base-Base interactions energy: -198.162 where: short stacking energy: -106.253 Base-Backbone interact. energy: 2.863 local terms energy: -180.769790 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -33.873 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -212.804387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.804387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.804387 (E_RNA) where: Base-Base interactions energy: -67.157 where: short stacking energy: -53.887 Base-Backbone interact. energy: -0.153 local terms energy: -145.495004 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: 5.882 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -208.287534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.287534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.287534 (E_RNA) where: Base-Base interactions energy: -87.613 where: short stacking energy: -54.829 Base-Backbone interact. energy: 1.861 local terms energy: -122.534947 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: 5.301 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: 56 Temperature: 1.350000 Total energy: -179.463111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.463111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.463111 (E_RNA) where: Base-Base interactions energy: -62.178 where: short stacking energy: -56.917 Base-Backbone interact. energy: -0.671 local terms energy: -116.614644 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: 4.820 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: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -662.997244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.997244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.997244 (E_RNA) where: Base-Base interactions energy: -449.763 where: short stacking energy: -176.847 Base-Backbone interact. energy: -1.394 local terms energy: -211.839875 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -53.623 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -625.433324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.433324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.433324 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -183.553 Base-Backbone interact. energy: -0.875 local terms energy: -224.463158 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -54.846 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -587.270162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.270162 (E_RNA) where: Base-Base interactions energy: -357.993 where: short stacking energy: -166.877 Base-Backbone interact. energy: 0.824 local terms energy: -230.101167 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -51.841 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -538.181165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.181165 (E_RNA) where: Base-Base interactions energy: -319.583 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.737 local terms energy: -217.861998 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -53.947 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: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -487.146557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.146557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.146557 (E_RNA) where: Base-Base interactions energy: -295.465 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.285 local terms energy: -191.397275 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -30.830 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -425.544416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.544416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.544416 (E_RNA) where: Base-Base interactions energy: -250.342 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.445 local terms energy: -174.758101 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -15.867 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -360.972650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.972650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.972650 (E_RNA) where: Base-Base interactions energy: -203.017 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.461 local terms energy: -157.494553 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -208.585475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.585475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.585475 (E_RNA) where: Base-Base interactions energy: -65.188 where: short stacking energy: -54.630 Base-Backbone interact. energy: -0.902 local terms energy: -142.495308 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -1.939 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -185.183790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.183790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.183790 (E_RNA) where: Base-Base interactions energy: -65.932 where: short stacking energy: -51.787 Base-Backbone interact. energy: -1.160 local terms energy: -118.091060 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: 3.887 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: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -181.341333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.341333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.341333 (E_RNA) where: Base-Base interactions energy: -64.655 where: short stacking energy: -42.853 Base-Backbone interact. energy: 3.260 local terms energy: -119.947033 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: 13.026 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: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -679.057092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.057092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.057092 (E_RNA) where: Base-Base interactions energy: -454.778 where: short stacking energy: -189.239 Base-Backbone interact. energy: -0.336 local terms energy: -223.942690 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -58.149 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: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -634.946171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.946171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.946171 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -192.067 Base-Backbone interact. energy: -3.627 local terms energy: -213.903832 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -50.901 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -608.718810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.718810 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -193.299 Base-Backbone interact. energy: -0.179 local terms energy: -215.659228 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -60.902 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -535.511116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511116 (E_RNA) where: Base-Base interactions energy: -322.306 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.317 local terms energy: -212.888484 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -40.557 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -494.843902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.843902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.843902 (E_RNA) where: Base-Base interactions energy: -309.156 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.029 local terms energy: -185.659396 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -35.702 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: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -417.377024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.377024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.377024 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.008 local terms energy: -173.178697 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -25.504 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: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -339.343636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.343636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.343636 (E_RNA) where: Base-Base interactions energy: -183.507 where: short stacking energy: -87.486 Base-Backbone interact. energy: 0.028 local terms energy: -155.864122 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -15.531 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: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -232.195955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.195955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.195955 (E_RNA) where: Base-Base interactions energy: -84.408 where: short stacking energy: -55.783 Base-Backbone interact. energy: -0.088 local terms energy: -147.700253 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -1.345 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -208.927381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.927381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.927381 (E_RNA) where: Base-Base interactions energy: -71.816 where: short stacking energy: -36.213 Base-Backbone interact. energy: -1.280 local terms energy: -135.831416 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: 1.613 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: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -177.782944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.782944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.782944 (E_RNA) where: Base-Base interactions energy: -72.254 where: short stacking energy: -63.272 Base-Backbone interact. energy: 1.797 local terms energy: -107.325638 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: 1.302 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: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -689.162737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.162737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.162737 (E_RNA) where: Base-Base interactions energy: -460.203 where: short stacking energy: -185.773 Base-Backbone interact. energy: -1.840 local terms energy: -227.120595 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -53.586 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -620.294240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.294240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.294240 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.509 local terms energy: -207.795651 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -47.921 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -600.702074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.702074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702074 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -183.051 Base-Backbone interact. energy: -0.179 local terms energy: -210.642662 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -52.521 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -550.960282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.960282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960282 (E_RNA) where: Base-Base interactions energy: -350.067 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.299 local terms energy: -200.594407 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -49.193 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -500.451099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.451099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.451099 (E_RNA) where: Base-Base interactions energy: -306.719 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.468 local terms energy: -193.264682 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -401.650084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.650084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.650084 (E_RNA) where: Base-Base interactions energy: -233.098 where: short stacking energy: -117.740 Base-Backbone interact. energy: -1.042 local terms energy: -167.510801 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -22.586 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -351.199725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.199725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.199725 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.891 local terms energy: -163.439794 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -224.019598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.019598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.019598 (E_RNA) where: Base-Base interactions energy: -88.011 where: short stacking energy: -63.633 Base-Backbone interact. energy: 1.019 local terms energy: -137.027702 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -1.065 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -195.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.821071 (E_RNA) where: Base-Base interactions energy: -48.687 where: short stacking energy: -39.599 Base-Backbone interact. energy: -1.961 local terms energy: -145.172424 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -3.376 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: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -182.368229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.368229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.368229 (E_RNA) where: Base-Base interactions energy: -66.416 where: short stacking energy: -46.983 Base-Backbone interact. energy: 0.964 local terms energy: -116.916806 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: 6.497 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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -682.733886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.733886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.733886 (E_RNA) where: Base-Base interactions energy: -462.141 where: short stacking energy: -168.662 Base-Backbone interact. energy: -2.888 local terms energy: -217.704638 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -50.932 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -626.153786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.153786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.153786 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -172.923 Base-Backbone interact. energy: 0.025 local terms energy: -213.080566 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -45.961 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -627.284810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.284810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.284810 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -190.546 Base-Backbone interact. energy: 4.028 local terms energy: -236.384733 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -61.803 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: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -511.481653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.481653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.481653 (E_RNA) where: Base-Base interactions energy: -317.510 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.616 local terms energy: -193.355644 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -34.319 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -488.508492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.508492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.508492 (E_RNA) where: Base-Base interactions energy: -303.856 where: short stacking energy: -144.180 Base-Backbone interact. energy: 0.692 local terms energy: -185.345073 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -36.322 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: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -347.354240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.354240 (E_RNA) where: Base-Base interactions energy: -180.589 where: short stacking energy: -108.268 Base-Backbone interact. energy: -1.363 local terms energy: -165.402899 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -19.159 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -316.110451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.110451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.110451 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.748 local terms energy: -163.031843 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -22.892 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -215.481315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.481315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.481315 (E_RNA) where: Base-Base interactions energy: -72.534 where: short stacking energy: -47.285 Base-Backbone interact. energy: 0.903 local terms energy: -143.850391 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -0.500 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -200.628960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.628960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.628960 (E_RNA) where: Base-Base interactions energy: -76.433 where: short stacking energy: -47.962 Base-Backbone interact. energy: -0.265 local terms energy: -123.931793 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: 4.855 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: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -203.475221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.475221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.475221 (E_RNA) where: Base-Base interactions energy: -67.383 where: short stacking energy: -53.933 Base-Backbone interact. energy: 0.334 local terms energy: -136.426133 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -0.378 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -691.866965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.866965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.866965 (E_RNA) where: Base-Base interactions energy: -455.491 where: short stacking energy: -185.696 Base-Backbone interact. energy: -2.391 local terms energy: -233.984460 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -52.699 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: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -635.606244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.606244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.606244 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.925 local terms energy: -207.162963 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -45.799 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -601.800102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.800102 (E_RNA) where: Base-Base interactions energy: -383.573 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.201 local terms energy: -218.026628 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -55.638 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -530.725306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.725306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.725306 (E_RNA) where: Base-Base interactions energy: -333.193 where: short stacking energy: -172.711 Base-Backbone interact. energy: -1.013 local terms energy: -196.519985 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.592 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -490.880403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.880403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.880403 (E_RNA) where: Base-Base interactions energy: -290.893 where: short stacking energy: -132.785 Base-Backbone interact. energy: 0.273 local terms energy: -200.260250 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -37.634 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -356.378495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.378495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.378495 (E_RNA) where: Base-Base interactions energy: -203.298 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.377 local terms energy: -152.703315 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -15.702 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -352.576549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.576549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.576549 (E_RNA) where: Base-Base interactions energy: -198.726 where: short stacking energy: -84.149 Base-Backbone interact. energy: -1.755 local terms energy: -152.095362 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -5.575 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -230.554362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.554362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.554362 (E_RNA) where: Base-Base interactions energy: -99.226 where: short stacking energy: -76.444 Base-Backbone interact. energy: -0.344 local terms energy: -130.984352 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -10.031 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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -197.890139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.890139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.890139 (E_RNA) where: Base-Base interactions energy: -65.101 where: short stacking energy: -53.179 Base-Backbone interact. energy: 2.385 local terms energy: -135.174744 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: 0.656 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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -200.657187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.657187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.657187 (E_RNA) where: Base-Base interactions energy: -69.445 where: short stacking energy: -39.287 Base-Backbone interact. energy: -1.421 local terms energy: -129.792008 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -29.681 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -693.461391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.461391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.461391 (E_RNA) where: Base-Base interactions energy: -472.391 where: short stacking energy: -183.107 Base-Backbone interact. energy: -1.742 local terms energy: -219.328541 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -54.470 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: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -626.300770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.300770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.300770 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -179.817 Base-Backbone interact. energy: -0.132 local terms energy: -205.951545 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -46.600 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -577.726771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726771 (E_RNA) where: Base-Base interactions energy: -353.576 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.726 local terms energy: -223.424614 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -51.047 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: 62 Temperature: 1.050000 Total energy: -529.389028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.389028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.389028 (E_RNA) where: Base-Base interactions energy: -315.998 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.445 local terms energy: -212.945544 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -496.850610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.850610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.850610 (E_RNA) where: Base-Base interactions energy: -302.335 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.480 local terms energy: -194.035821 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.512 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: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -382.411345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.411345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.411345 (E_RNA) where: Base-Base interactions energy: -215.926 where: short stacking energy: -112.608 Base-Backbone interact. energy: -0.233 local terms energy: -166.252760 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -14.787 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -330.612065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.612065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.612065 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -97.314 Base-Backbone interact. energy: 2.153 local terms energy: -157.456075 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -16.768 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: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -207.069202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.069202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.069202 (E_RNA) where: Base-Base interactions energy: -69.307 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.882 local terms energy: -136.880148 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -194.868589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.868589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.868589 (E_RNA) where: Base-Base interactions energy: -70.618 where: short stacking energy: -39.017 Base-Backbone interact. energy: -1.052 local terms energy: -123.198079 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: 6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -195.369713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.369713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.369713 (E_RNA) where: Base-Base interactions energy: -69.109 where: short stacking energy: -42.991 Base-Backbone interact. energy: 1.524 local terms energy: -127.784701 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: 8.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -698.698405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.698405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.698405 (E_RNA) where: Base-Base interactions energy: -463.148 where: short stacking energy: -176.962 Base-Backbone interact. energy: -2.130 local terms energy: -233.421073 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -52.932 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: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -638.343228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.343228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.343228 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.475 local terms energy: -223.633076 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -569.638036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638036 (E_RNA) where: Base-Base interactions energy: -349.747 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.430 local terms energy: -219.460807 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -53.219 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -552.956095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.956095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956095 (E_RNA) where: Base-Base interactions energy: -339.787 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.566 local terms energy: -212.602681 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -44.965 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -496.370655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.370655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.370655 (E_RNA) where: Base-Base interactions energy: -301.332 where: short stacking energy: -122.825 Base-Backbone interact. energy: -0.917 local terms energy: -194.121575 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -37.612 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -349.590627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.590627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.590627 (E_RNA) where: Base-Base interactions energy: -189.288 where: short stacking energy: -82.972 Base-Backbone interact. energy: 0.227 local terms energy: -160.529541 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -8.552 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -355.835237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.835237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.835237 (E_RNA) where: Base-Base interactions energy: -202.098 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.186 local terms energy: -153.551068 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -207.866927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.866927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.866927 (E_RNA) where: Base-Base interactions energy: -62.589 where: short stacking energy: -45.158 Base-Backbone interact. energy: -1.408 local terms energy: -143.869562 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: 1.022 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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -203.253620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.253620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.253620 (E_RNA) where: Base-Base interactions energy: -69.140 where: short stacking energy: -57.626 Base-Backbone interact. energy: 0.901 local terms energy: -135.014750 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -0.989 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -187.022262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.022262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.022262 (E_RNA) where: Base-Base interactions energy: -60.411 where: short stacking energy: -32.510 Base-Backbone interact. energy: 0.873 local terms energy: -127.484660 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: 11.616 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: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -685.813744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.813744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.813744 (E_RNA) where: Base-Base interactions energy: -461.514 where: short stacking energy: -163.875 Base-Backbone interact. energy: -1.512 local terms energy: -222.787736 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -46.275 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: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -624.474366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.474366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.474366 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -183.948 Base-Backbone interact. energy: -0.462 local terms energy: -222.558707 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -55.777 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: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -610.074131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.074131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.074131 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -182.511 Base-Backbone interact. energy: -1.003 local terms energy: -216.733729 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -57.435 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -561.799950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.799950 (E_RNA) where: Base-Base interactions energy: -341.931 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.309 local terms energy: -219.560322 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.852 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -518.483937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.483937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.483937 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.286 local terms energy: -208.715781 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -383.610590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.610590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.610590 (E_RNA) where: Base-Base interactions energy: -222.364 where: short stacking energy: -125.289 Base-Backbone interact. energy: -1.368 local terms energy: -159.879171 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.000 (S_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: 64 Temperature: 1.200000 Total energy: -306.226248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.226248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.226248 (E_RNA) where: Base-Base interactions energy: -156.986 where: short stacking energy: -79.967 Base-Backbone interact. energy: -1.738 local terms energy: -147.501979 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -3.549 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -210.962374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.962374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.962374 (E_RNA) where: Base-Base interactions energy: -70.311 where: short stacking energy: -42.527 Base-Backbone interact. energy: -0.294 local terms energy: -140.357110 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: 8.410 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -197.754315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.754315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.754315 (E_RNA) where: Base-Base interactions energy: -61.205 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.790 local terms energy: -135.758565 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -2.093 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -217.012249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.012249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.012249 (E_RNA) where: Base-Base interactions energy: -71.677 where: short stacking energy: -53.280 Base-Backbone interact. energy: 0.337 local terms energy: -145.672545 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -4.850 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: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -673.549465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.549465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.549465 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.548 local terms energy: -230.125876 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -51.383 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -615.218604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.218604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.218604 (E_RNA) where: Base-Base interactions energy: -389.017 where: short stacking energy: -190.984 Base-Backbone interact. energy: -0.460 local terms energy: -225.741680 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -600.531879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.531879 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -170.054 Base-Backbone interact. energy: -1.415 local terms energy: -206.316786 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -43.972 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -582.102980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102980 (E_RNA) where: Base-Base interactions energy: -354.037 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.742 local terms energy: -227.323501 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -498.862376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.862376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.862376 (E_RNA) where: Base-Base interactions energy: -310.035 where: short stacking energy: -132.311 Base-Backbone interact. energy: -0.791 local terms energy: -188.036144 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -36.632 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -379.383712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.383712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.383712 (E_RNA) where: Base-Base interactions energy: -209.513 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.213 local terms energy: -169.657350 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -20.022 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: 65 Temperature: 1.200000 Total energy: -320.934540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.934540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.934540 (E_RNA) where: Base-Base interactions energy: -160.947 where: short stacking energy: -86.355 Base-Backbone interact. energy: -1.399 local terms energy: -158.588964 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -18.759 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -198.305221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.305221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.305221 (E_RNA) where: Base-Base interactions energy: -73.921 where: short stacking energy: -71.888 Base-Backbone interact. energy: 1.036 local terms energy: -125.420286 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -21.083 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: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -211.665358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.665358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.665358 (E_RNA) where: Base-Base interactions energy: -69.299 where: short stacking energy: -49.479 Base-Backbone interact. energy: -1.903 local terms energy: -140.462893 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -4.857 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -198.669306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.669306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.669306 (E_RNA) where: Base-Base interactions energy: -69.870 where: short stacking energy: -55.303 Base-Backbone interact. energy: -1.533 local terms energy: -127.266167 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -1.496 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: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -671.814967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.814967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.814967 (E_RNA) where: Base-Base interactions energy: -454.380 where: short stacking energy: -167.879 Base-Backbone interact. energy: -4.341 local terms energy: -213.094226 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -51.287 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -612.529200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.529200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.529200 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -170.550 Base-Backbone interact. energy: -1.327 local terms energy: -227.369866 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -60.543 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -594.672880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.672880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672880 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -179.989 Base-Backbone interact. energy: 1.014 local terms energy: -199.873054 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -48.264 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -534.125099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.125099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.125099 (E_RNA) where: Base-Base interactions energy: -334.272 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.212 local terms energy: -199.641324 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -50.148 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -516.891528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.891528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.891528 (E_RNA) where: Base-Base interactions energy: -333.190 where: short stacking energy: -144.469 Base-Backbone interact. energy: -1.601 local terms energy: -182.100752 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -43.572 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -383.157944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.157944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.157944 (E_RNA) where: Base-Base interactions energy: -204.503 where: short stacking energy: -111.000 Base-Backbone interact. energy: 0.760 local terms energy: -179.414942 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -23.317 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -364.009634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.009634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.009634 (E_RNA) where: Base-Base interactions energy: -213.351 where: short stacking energy: -104.092 Base-Backbone interact. energy: -0.221 local terms energy: -150.437969 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -17.959 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -214.405056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.405056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.405056 (E_RNA) where: Base-Base interactions energy: -78.503 where: short stacking energy: -52.020 Base-Backbone interact. energy: -1.381 local terms energy: -134.521926 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: 5.499 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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -181.226130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.226130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.226130 (E_RNA) where: Base-Base interactions energy: -44.594 where: short stacking energy: -39.154 Base-Backbone interact. energy: 0.383 local terms energy: -137.014481 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: 1.347 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -188.613379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.613379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.613379 (E_RNA) where: Base-Base interactions energy: -66.876 where: short stacking energy: -34.592 Base-Backbone interact. energy: -0.444 local terms energy: -121.293658 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: 15.616 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: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -652.028619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.028619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.028619 (E_RNA) where: Base-Base interactions energy: -437.925 where: short stacking energy: -155.356 Base-Backbone interact. energy: -2.587 local terms energy: -211.515734 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -48.811 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -629.733295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.733295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.733295 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -165.954 Base-Backbone interact. energy: 0.014 local terms energy: -230.832875 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -61.287 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -626.851913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.851913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.851913 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -173.002 Base-Backbone interact. energy: 0.188 local terms energy: -205.386094 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -53.520 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -530.840204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.840204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.840204 (E_RNA) where: Base-Base interactions energy: -339.181 where: short stacking energy: -140.462 Base-Backbone interact. energy: 1.779 local terms energy: -193.437729 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -494.122303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.122303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.122303 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -132.337 Base-Backbone interact. energy: 1.636 local terms energy: -182.096988 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -398.094478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.094478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.094478 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -102.190 Base-Backbone interact. energy: 1.180 local terms energy: -164.751496 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -16.493 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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -350.854828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.854828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.854828 (E_RNA) where: Base-Base interactions energy: -180.611 where: short stacking energy: -88.039 Base-Backbone interact. energy: -1.489 local terms energy: -168.755218 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -14.312 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -208.836783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.836783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.836783 (E_RNA) where: Base-Base interactions energy: -62.907 where: short stacking energy: -49.841 Base-Backbone interact. energy: -0.530 local terms energy: -145.400362 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -1.611 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: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -187.106149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.106149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.106149 (E_RNA) where: Base-Base interactions energy: -63.262 where: short stacking energy: -50.887 Base-Backbone interact. energy: -0.448 local terms energy: -123.395846 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: 5.921 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: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -192.428003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.428003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.428003 (E_RNA) where: Base-Base interactions energy: -53.501 where: short stacking energy: -52.406 Base-Backbone interact. energy: -0.588 local terms energy: -138.339400 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: 3.717 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -660.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.972895 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -194.640 Base-Backbone interact. energy: -0.515 local terms energy: -243.752376 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -65.862 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -641.471960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.471960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.471960 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -155.830 Base-Backbone interact. energy: 0.069 local terms energy: -211.579648 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -46.809 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -629.826413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.826413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.826413 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.586 local terms energy: -211.855311 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.973 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -554.233134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.233134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233134 (E_RNA) where: Base-Base interactions energy: -366.364 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.154 local terms energy: -187.714986 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -50.214 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -505.066897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.066897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066897 (E_RNA) where: Base-Base interactions energy: -312.667 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.977 local terms energy: -191.422061 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -43.365 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -443.250128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.250128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.250128 (E_RNA) where: Base-Base interactions energy: -249.024 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.635 local terms energy: -193.590960 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -37.177 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -336.100126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.100126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.100126 (E_RNA) where: Base-Base interactions energy: -180.225 where: short stacking energy: -77.492 Base-Backbone interact. energy: -2.072 local terms energy: -153.802999 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: 1.071 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -205.977064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.977064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.977064 (E_RNA) where: Base-Base interactions energy: -62.724 where: short stacking energy: -54.769 Base-Backbone interact. energy: -0.838 local terms energy: -142.415514 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -4.998 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -198.303695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.303695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.303695 (E_RNA) where: Base-Base interactions energy: -64.940 where: short stacking energy: -49.152 Base-Backbone interact. energy: -1.135 local terms energy: -132.229646 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: 5.583 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -183.928695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.928695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.928695 (E_RNA) where: Base-Base interactions energy: -54.065 where: short stacking energy: -44.455 Base-Backbone interact. energy: -0.204 local terms energy: -129.659961 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: 4.378 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -627.803083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.803083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.803083 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -185.094 Base-Backbone interact. energy: 0.398 local terms energy: -224.964778 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -61.236 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -652.418005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.418005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.418005 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -160.693 Base-Backbone interact. energy: -1.561 local terms energy: -204.353844 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -40.615 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -623.773461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.773461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.773461 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -173.027 Base-Backbone interact. energy: -1.426 local terms energy: -220.659178 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -58.325 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: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -563.885761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.885761 (E_RNA) where: Base-Base interactions energy: -371.677 where: short stacking energy: -164.747 Base-Backbone interact. energy: 3.987 local terms energy: -196.195189 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -37.774 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -506.423823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.423823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.423823 (E_RNA) where: Base-Base interactions energy: -321.522 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.736 local terms energy: -184.166177 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -44.400 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -448.962790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.962790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.962790 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.459 local terms energy: -183.105113 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -24.881 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: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -320.210108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.210108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.210108 (E_RNA) where: Base-Base interactions energy: -175.596 where: short stacking energy: -75.225 Base-Backbone interact. energy: 2.543 local terms energy: -147.157257 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -5.484 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -232.079430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.079430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.079430 (E_RNA) where: Base-Base interactions energy: -79.208 where: short stacking energy: -48.838 Base-Backbone interact. energy: -1.331 local terms energy: -151.540421 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: 6.497 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -195.567845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.567845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.567845 (E_RNA) where: Base-Base interactions energy: -66.650 where: short stacking energy: -61.087 Base-Backbone interact. energy: 0.849 local terms energy: -129.766532 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: 9.856 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -186.897601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.897601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.897601 (E_RNA) where: Base-Base interactions energy: -56.346 where: short stacking energy: -48.447 Base-Backbone interact. energy: 0.442 local terms energy: -130.993430 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -8.226 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: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -643.348940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.348940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.348940 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -164.810 Base-Backbone interact. energy: -1.389 local terms energy: -220.259875 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -44.060 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -649.098722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.098722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.098722 (E_RNA) where: Base-Base interactions energy: -422.157 where: short stacking energy: -183.491 Base-Backbone interact. energy: -0.203 local terms energy: -226.739349 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -54.436 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -604.455755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.455755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455755 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -153.228 Base-Backbone interact. energy: -2.470 local terms energy: -199.857191 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -38.664 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -548.257761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.257761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257761 (E_RNA) where: Base-Base interactions energy: -347.869 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.705 local terms energy: -199.682911 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -25.258 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: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -525.080408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.080408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.080408 (E_RNA) where: Base-Base interactions energy: -321.364 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.200 local terms energy: -203.516029 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -51.889 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -441.355015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.355015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.355015 (E_RNA) where: Base-Base interactions energy: -264.862 where: short stacking energy: -111.700 Base-Backbone interact. energy: 0.374 local terms energy: -176.867275 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -36.473 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: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -317.380991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.380991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.380991 (E_RNA) where: Base-Base interactions energy: -161.056 where: short stacking energy: -87.536 Base-Backbone interact. energy: 0.383 local terms energy: -156.707323 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -11.489 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -243.063116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.063116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.063116 (E_RNA) where: Base-Base interactions energy: -103.423 where: short stacking energy: -64.364 Base-Backbone interact. energy: -1.223 local terms energy: -138.416730 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -5.889 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: 70 Temperature: 1.300000 Total energy: -199.702803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.702803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.702803 (E_RNA) where: Base-Base interactions energy: -78.000 where: short stacking energy: -45.997 Base-Backbone interact. energy: 1.325 local terms energy: -123.027609 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: 7.615 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -186.142651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.142651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.142651 (E_RNA) where: Base-Base interactions energy: -55.652 where: short stacking energy: -43.613 Base-Backbone interact. energy: -0.737 local terms energy: -129.753768 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: 5.581 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -646.801035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.801035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.801035 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -147.137 Base-Backbone interact. energy: -3.906 local terms energy: -215.388740 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -628.833496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.833496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.833496 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -164.557 Base-Backbone interact. energy: -2.255 local terms energy: -205.779633 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -37.519 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -609.797030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.797030 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -175.787 Base-Backbone interact. energy: 1.605 local terms energy: -211.828311 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -57.458 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -530.222928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.222928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.222928 (E_RNA) where: Base-Base interactions energy: -314.400 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.085 local terms energy: -215.737952 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.286 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -532.783972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783972 (E_RNA) where: Base-Base interactions energy: -315.198 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.392 local terms energy: -217.194027 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -51.492 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -445.167907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.167907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.167907 (E_RNA) where: Base-Base interactions energy: -272.249 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.308 local terms energy: -172.610785 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -31.145 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -324.280251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.280251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.280251 (E_RNA) where: Base-Base interactions energy: -174.702 where: short stacking energy: -82.177 Base-Backbone interact. energy: -1.649 local terms energy: -147.928858 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -13.219 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -225.466518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.466518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.466518 (E_RNA) where: Base-Base interactions energy: -107.280 where: short stacking energy: -61.002 Base-Backbone interact. energy: -1.589 local terms energy: -116.597745 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: 6.657 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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -200.191793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.191793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.191793 (E_RNA) where: Base-Base interactions energy: -74.494 where: short stacking energy: -57.455 Base-Backbone interact. energy: 2.943 local terms energy: -128.640359 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -6.834 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -207.761982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.761982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.761982 (E_RNA) where: Base-Base interactions energy: -77.792 where: short stacking energy: -58.597 Base-Backbone interact. energy: -0.746 local terms energy: -129.223886 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -16.730 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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -665.727940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.727940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.727940 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -192.469 Base-Backbone interact. energy: -0.708 local terms energy: -220.695002 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -54.770 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: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -659.098181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.098181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.098181 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -177.000 Base-Backbone interact. energy: -2.648 local terms energy: -219.003526 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -47.269 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -593.059596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.059596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059596 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -184.378 Base-Backbone interact. energy: 0.780 local terms energy: -221.813652 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -53.225 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -511.865139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.865139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.865139 (E_RNA) where: Base-Base interactions energy: -305.956 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.063 local terms energy: -205.846743 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -41.774 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -524.113574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.113574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113574 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -125.533 Base-Backbone interact. energy: -2.082 local terms energy: -197.604831 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -38.431 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -404.335228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.335228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.335228 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -117.816 Base-Backbone interact. energy: -1.049 local terms energy: -178.332984 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -24.536 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: 72 Temperature: 1.200000 Total energy: -311.779978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.779978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.779978 (E_RNA) where: Base-Base interactions energy: -140.283 where: short stacking energy: -67.622 Base-Backbone interact. energy: -0.558 local terms energy: -170.939432 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -11.019 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -265.398285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.398285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.398285 (E_RNA) where: Base-Base interactions energy: -141.296 where: short stacking energy: -67.033 Base-Backbone interact. energy: 1.143 local terms energy: -125.244777 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: 3.825 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -212.890887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.890887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.890887 (E_RNA) where: Base-Base interactions energy: -85.662 where: short stacking energy: -61.509 Base-Backbone interact. energy: -1.017 local terms energy: -126.211779 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: 1.470 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -193.149504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.149504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.149504 (E_RNA) where: Base-Base interactions energy: -83.952 where: short stacking energy: -47.476 Base-Backbone interact. energy: 1.222 local terms energy: -110.419008 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: 3.484 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -672.905656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.905656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.905656 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -190.626 Base-Backbone interact. energy: 0.650 local terms energy: -228.640051 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -51.651 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -662.054308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.054308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.054308 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -170.536 Base-Backbone interact. energy: -1.182 local terms energy: -220.683510 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -51.317 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -619.269394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.269394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.269394 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.086 local terms energy: -210.688328 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -31.304 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -551.245113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.245113 (E_RNA) where: Base-Base interactions energy: -358.713 where: short stacking energy: -151.229 Base-Backbone interact. energy: -1.523 local terms energy: -191.009192 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -479.313940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.313940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.313940 (E_RNA) where: Base-Base interactions energy: -296.526 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.543 local terms energy: -182.244580 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -35.736 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -405.986725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.986725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.986725 (E_RNA) where: Base-Base interactions energy: -210.114 where: short stacking energy: -100.944 Base-Backbone interact. energy: -0.478 local terms energy: -195.395063 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -25.249 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -332.263503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.263503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.263503 (E_RNA) where: Base-Base interactions energy: -170.178 where: short stacking energy: -84.672 Base-Backbone interact. energy: -1.576 local terms energy: -160.508733 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -10.973 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: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -217.943834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.943834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.943834 (E_RNA) where: Base-Base interactions energy: -69.800 where: short stacking energy: -57.607 Base-Backbone interact. energy: 1.912 local terms energy: -150.056147 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -2.297 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -198.890284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.890284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.890284 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -33.721 Base-Backbone interact. energy: -0.373 local terms energy: -148.720941 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -2.187 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -199.688544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.688544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.688544 (E_RNA) where: Base-Base interactions energy: -81.798 where: short stacking energy: -62.923 Base-Backbone interact. energy: 1.466 local terms energy: -119.356583 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -2.557 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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -675.292118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.292118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.292118 (E_RNA) where: Base-Base interactions energy: -446.853 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.775 local terms energy: -227.663938 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -52.004 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -660.675942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.675942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.675942 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -182.033 Base-Backbone interact. energy: -0.989 local terms energy: -238.568934 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -61.577 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -619.806298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.806298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.806298 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -185.709 Base-Backbone interact. energy: -0.576 local terms energy: -223.976337 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -60.910 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -554.404662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.404662 (E_RNA) where: Base-Base interactions energy: -351.508 where: short stacking energy: -140.636 Base-Backbone interact. energy: 2.250 local terms energy: -205.147363 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -545.646409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.646409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.646409 (E_RNA) where: Base-Base interactions energy: -342.801 where: short stacking energy: -156.819 Base-Backbone interact. energy: 1.170 local terms energy: -204.015068 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -48.179 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -359.425541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.425541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.425541 (E_RNA) where: Base-Base interactions energy: -175.123 where: short stacking energy: -85.087 Base-Backbone interact. energy: -0.070 local terms energy: -184.232663 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -15.070 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -233.046376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.046376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.046376 (E_RNA) where: Base-Base interactions energy: -96.943 where: short stacking energy: -79.574 Base-Backbone interact. energy: 0.581 local terms energy: -136.684294 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -1.784 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: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -308.465408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.465408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.465408 (E_RNA) where: Base-Base interactions energy: -167.270 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.885 local terms energy: -140.310869 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -10.768 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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -191.627941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.627941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.627941 (E_RNA) where: Base-Base interactions energy: -63.978 where: short stacking energy: -52.326 Base-Backbone interact. energy: -2.611 local terms energy: -125.039909 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: 9.297 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -193.384295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.384295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.384295 (E_RNA) where: Base-Base interactions energy: -72.600 where: short stacking energy: -68.583 Base-Backbone interact. energy: -0.499 local terms energy: -120.285567 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -7.095 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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -683.371251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.371251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.371251 (E_RNA) where: Base-Base interactions energy: -444.931 where: short stacking energy: -179.782 Base-Backbone interact. energy: 1.343 local terms energy: -239.783099 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -55.883 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -643.302403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.302403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.302403 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -185.110 Base-Backbone interact. energy: -0.478 local terms energy: -225.842042 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -32.941 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -595.152063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152063 (E_RNA) where: Base-Base interactions energy: -379.980 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.600 local terms energy: -214.572236 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -546.672394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.672394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.672394 (E_RNA) where: Base-Base interactions energy: -349.967 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.703 local terms energy: -196.001970 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -40.802 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -558.166028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166028 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -166.169 Base-Backbone interact. energy: 0.126 local terms energy: -212.385254 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -46.260 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -375.792284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.792284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.792284 (E_RNA) where: Base-Base interactions energy: -200.540 where: short stacking energy: -95.578 Base-Backbone interact. energy: -1.806 local terms energy: -173.445726 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -20.805 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -221.948197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.948197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.948197 (E_RNA) where: Base-Base interactions energy: -82.780 where: short stacking energy: -56.249 Base-Backbone interact. energy: -1.174 local terms energy: -137.994138 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: 2.492 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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -322.362843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.362843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.362843 (E_RNA) where: Base-Base interactions energy: -154.600 where: short stacking energy: -72.794 Base-Backbone interact. energy: 0.123 local terms energy: -167.886076 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -14.867 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: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -201.949401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.949401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.949401 (E_RNA) where: Base-Base interactions energy: -67.105 where: short stacking energy: -53.172 Base-Backbone interact. energy: 0.407 local terms energy: -135.251210 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: 3.962 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -206.072402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.072402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.072402 (E_RNA) where: Base-Base interactions energy: -81.325 where: short stacking energy: -48.498 Base-Backbone interact. energy: 2.820 local terms energy: -127.567790 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: 1.949 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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -675.893430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.893430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.893430 (E_RNA) where: Base-Base interactions energy: -459.967 where: short stacking energy: -163.338 Base-Backbone interact. energy: -1.328 local terms energy: -214.597546 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -52.971 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -649.968600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.968600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.968600 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -174.616 Base-Backbone interact. energy: 2.408 local terms energy: -220.728883 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -53.613 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -578.137332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137332 (E_RNA) where: Base-Base interactions energy: -363.915 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.361 local terms energy: -213.861437 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -46.761 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: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -535.187794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.187794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.187794 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.552 local terms energy: -194.845670 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -39.236 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -519.738711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.738711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.738711 (E_RNA) where: Base-Base interactions energy: -321.587 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.573 local terms energy: -197.579123 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -40.812 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -394.727864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.727864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.727864 (E_RNA) where: Base-Base interactions energy: -227.906 where: short stacking energy: -118.363 Base-Backbone interact. energy: -0.298 local terms energy: -166.523889 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -18.286 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -330.967451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.967451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.967451 (E_RNA) where: Base-Base interactions energy: -170.635 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.331 local terms energy: -160.001003 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -10.930 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: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -214.833654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.833654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.833654 (E_RNA) where: Base-Base interactions energy: -65.278 where: short stacking energy: -60.800 Base-Backbone interact. energy: -1.199 local terms energy: -148.356638 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -3.574 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -188.478020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.478020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.478020 (E_RNA) where: Base-Base interactions energy: -66.346 where: short stacking energy: -25.550 Base-Backbone interact. energy: -0.895 local terms energy: -121.237069 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: 9.630 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: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -172.167065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.167065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.167065 (E_RNA) where: Base-Base interactions energy: -72.724 where: short stacking energy: -48.023 Base-Backbone interact. energy: 2.895 local terms energy: -102.337667 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: 5.128 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -677.156063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.156063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.156063 (E_RNA) where: Base-Base interactions energy: -469.698 where: short stacking energy: -184.978 Base-Backbone interact. energy: 0.950 local terms energy: -208.408089 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -642.178171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.178171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.178171 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.491 local terms energy: -225.492837 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -52.390 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -593.584701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584701 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.895 local terms energy: -215.096665 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -51.348 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -558.507278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.507278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.507278 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -154.617 Base-Backbone interact. energy: -1.019 local terms energy: -195.943953 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -41.937 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -517.324776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.324776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324776 (E_RNA) where: Base-Base interactions energy: -327.966 where: short stacking energy: -143.953 Base-Backbone interact. energy: 0.496 local terms energy: -189.855030 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -35.891 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -386.498060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.498060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.498060 (E_RNA) where: Base-Base interactions energy: -227.210 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.648 local terms energy: -158.640165 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -22.273 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -359.342334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.342334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.342334 (E_RNA) where: Base-Base interactions energy: -193.968 where: short stacking energy: -102.953 Base-Backbone interact. energy: -1.765 local terms energy: -163.608816 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -217.487812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.487812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.487812 (E_RNA) where: Base-Base interactions energy: -84.949 where: short stacking energy: -45.463 Base-Backbone interact. energy: 0.434 local terms energy: -132.973371 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: 3.605 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -188.685109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.685109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.685109 (E_RNA) where: Base-Base interactions energy: -58.889 where: short stacking energy: -58.505 Base-Backbone interact. energy: 3.477 local terms energy: -133.272850 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: 2.485 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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -207.259627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.259627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.259627 (E_RNA) where: Base-Base interactions energy: -80.574 where: short stacking energy: -58.614 Base-Backbone interact. energy: -0.666 local terms energy: -126.020521 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_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: 78 Temperature: 0.900000 Total energy: -678.362313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.362313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.362313 (E_RNA) where: Base-Base interactions energy: -456.545 where: short stacking energy: -184.066 Base-Backbone interact. energy: -1.938 local terms energy: -219.879089 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -48.379 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -623.061255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.061255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.061255 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -179.458 Base-Backbone interact. energy: 0.123 local terms energy: -219.953699 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -50.256 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: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -609.025467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.025467 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -179.762 Base-Backbone interact. energy: -0.730 local terms energy: -214.261581 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -54.440 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -564.226662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226662 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.264 local terms energy: -189.898137 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -34.113 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -461.477083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.477083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.477083 (E_RNA) where: Base-Base interactions energy: -276.545 where: short stacking energy: -112.436 Base-Backbone interact. energy: -0.297 local terms energy: -184.635014 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -19.491 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -512.189722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.189722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189722 (E_RNA) where: Base-Base interactions energy: -329.073 where: short stacking energy: -135.076 Base-Backbone interact. energy: -1.118 local terms energy: -181.998642 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -34.869 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -377.238554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.238554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.238554 (E_RNA) where: Base-Base interactions energy: -207.275 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.814 local terms energy: -169.150389 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -13.239 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -241.149670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.149670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.149670 (E_RNA) where: Base-Base interactions energy: -88.274 where: short stacking energy: -64.743 Base-Backbone interact. energy: 0.810 local terms energy: -153.685561 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: 1.544 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: 78 Temperature: 1.300000 Total energy: -211.088374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.088374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.088374 (E_RNA) where: Base-Base interactions energy: -81.011 where: short stacking energy: -52.056 Base-Backbone interact. energy: -0.907 local terms energy: -129.169938 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: 2.217 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: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -203.232949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.232949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.232949 (E_RNA) where: Base-Base interactions energy: -47.198 where: short stacking energy: -48.684 Base-Backbone interact. energy: -0.381 local terms energy: -155.653353 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -6.159 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -665.901748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.901748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.901748 (E_RNA) where: Base-Base interactions energy: -454.702 where: short stacking energy: -155.680 Base-Backbone interact. energy: -2.107 local terms energy: -209.092846 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -51.094 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: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -620.614378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.614378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.614378 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.683 local terms energy: -220.154938 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -44.765 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -620.799326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.799326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.799326 (E_RNA) where: Base-Base interactions energy: -409.338 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.423 local terms energy: -211.037854 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -50.766 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -584.755088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755088 (E_RNA) where: Base-Base interactions energy: -367.571 where: short stacking energy: -164.882 Base-Backbone interact. energy: -1.069 local terms energy: -216.115310 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -56.535 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -439.883981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.883981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.883981 (E_RNA) where: Base-Base interactions energy: -244.083 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.279 local terms energy: -195.522460 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -32.468 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -486.554620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.554620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.554620 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.347 local terms energy: -190.683143 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -32.708 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -304.911753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.911753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.911753 (E_RNA) where: Base-Base interactions energy: -160.835 where: short stacking energy: -96.846 Base-Backbone interact. energy: 2.985 local terms energy: -147.062530 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -14.960 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -228.221244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.221244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.221244 (E_RNA) where: Base-Base interactions energy: -85.895 where: short stacking energy: -55.143 Base-Backbone interact. energy: -0.775 local terms energy: -141.550843 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: 1.548 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: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -189.734522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.734522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.734522 (E_RNA) where: Base-Base interactions energy: -58.838 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.716 local terms energy: -130.180426 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: 0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -174.974794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.974794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.974794 (E_RNA) where: Base-Base interactions energy: -44.893 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.951 local terms energy: -129.130184 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: 11.621 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -682.766303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.766303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.766303 (E_RNA) where: Base-Base interactions energy: -449.677 where: short stacking energy: -181.594 Base-Backbone interact. energy: -2.318 local terms energy: -230.770852 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -642.966131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.966131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.966131 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -175.214 Base-Backbone interact. energy: -0.362 local terms energy: -217.203180 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -49.806 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -622.394222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.394222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.394222 (E_RNA) where: Base-Base interactions energy: -411.599 where: short stacking energy: -191.765 Base-Backbone interact. energy: 0.393 local terms energy: -211.187611 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -64.551 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -586.312224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312224 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -179.565 Base-Backbone interact. energy: 3.178 local terms energy: -208.251501 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -49.268 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -537.792445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792445 (E_RNA) where: Base-Base interactions energy: -350.491 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.722 local terms energy: -186.578809 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -39.012 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -435.239027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.239027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.239027 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.072 local terms energy: -186.077212 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -38.415 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: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -290.235444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.235444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.235444 (E_RNA) where: Base-Base interactions energy: -138.229 where: short stacking energy: -68.263 Base-Backbone interact. energy: 2.457 local terms energy: -154.463634 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -8.923 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: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -242.231973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.231973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.231973 (E_RNA) where: Base-Base interactions energy: -104.822 where: short stacking energy: -58.935 Base-Backbone interact. energy: -1.322 local terms energy: -136.087766 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -2.565 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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -200.504636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.504636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.504636 (E_RNA) where: Base-Base interactions energy: -64.727 where: short stacking energy: -49.839 Base-Backbone interact. energy: -1.282 local terms energy: -134.495690 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: 3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -178.967163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.967163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.967163 (E_RNA) where: Base-Base interactions energy: -53.333 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.617 local terms energy: -125.017677 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -18.305 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -682.255671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.255671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.255671 (E_RNA) where: Base-Base interactions energy: -454.106 where: short stacking energy: -180.501 Base-Backbone interact. energy: -1.975 local terms energy: -226.174433 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -53.049 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -629.833877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.833877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.833877 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -166.322 Base-Backbone interact. energy: -1.378 local terms energy: -205.656910 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -50.275 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: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -603.700920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.700920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.700920 (E_RNA) where: Base-Base interactions energy: -395.668 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.992 local terms energy: -207.040887 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -46.719 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -575.676101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.676101 (E_RNA) where: Base-Base interactions energy: -367.579 where: short stacking energy: -150.754 Base-Backbone interact. energy: -1.461 local terms energy: -206.635518 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -40.596 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -564.899188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.899188 (E_RNA) where: Base-Base interactions energy: -343.769 where: short stacking energy: -162.892 Base-Backbone interact. energy: -1.431 local terms energy: -219.698949 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -55.657 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -429.456501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.456501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.456501 (E_RNA) where: Base-Base interactions energy: -243.173 where: short stacking energy: -117.210 Base-Backbone interact. energy: 1.020 local terms energy: -187.303234 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -25.580 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: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -279.871140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.871140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.871140 (E_RNA) where: Base-Base interactions energy: -110.747 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.548 local terms energy: -168.576008 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -236.009691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.009691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.009691 (E_RNA) where: Base-Base interactions energy: -94.698 where: short stacking energy: -50.780 Base-Backbone interact. energy: -2.043 local terms energy: -139.268682 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -213.931229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.931229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.931229 (E_RNA) where: Base-Base interactions energy: -72.114 where: short stacking energy: -54.765 Base-Backbone interact. energy: -1.466 local terms energy: -140.351086 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: 3.929 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -230.160326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.160326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.160326 (E_RNA) where: Base-Base interactions energy: -112.943 where: short stacking energy: -61.454 Base-Backbone interact. energy: -1.325 local terms energy: -115.893159 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: 0.859 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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -684.526702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.526702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.526702 (E_RNA) where: Base-Base interactions energy: -468.789 where: short stacking energy: -172.946 Base-Backbone interact. energy: -4.382 local terms energy: -211.355383 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -47.645 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -660.946911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.946911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.946911 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -203.796 Base-Backbone interact. energy: 0.635 local terms energy: -226.024771 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -59.285 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: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -643.056440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.056440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.056440 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.453 local terms energy: -212.778245 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -56.129 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -559.216486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.216486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.216486 (E_RNA) where: Base-Base interactions energy: -356.280 where: short stacking energy: -142.351 Base-Backbone interact. energy: -2.608 local terms energy: -200.328465 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -40.697 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -536.779202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.779202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.779202 (E_RNA) where: Base-Base interactions energy: -337.984 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.456 local terms energy: -198.339453 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -46.970 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -420.900096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.900096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.900096 (E_RNA) where: Base-Base interactions energy: -249.042 where: short stacking energy: -132.839 Base-Backbone interact. energy: 2.091 local terms energy: -173.949030 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -30.398 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -302.159238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.159238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.159238 (E_RNA) where: Base-Base interactions energy: -145.901 where: short stacking energy: -73.883 Base-Backbone interact. energy: -1.478 local terms energy: -154.780295 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -3.372 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -214.525448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.525448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.525448 (E_RNA) where: Base-Base interactions energy: -84.141 where: short stacking energy: -48.073 Base-Backbone interact. energy: 1.885 local terms energy: -132.269616 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -210.544174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.544174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.544174 (E_RNA) where: Base-Base interactions energy: -80.918 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.477 local terms energy: -129.148186 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: 8.786 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -170.894296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894296 (E_RNA) where: Base-Base interactions energy: -54.208 where: short stacking energy: -46.801 Base-Backbone interact. energy: -3.525 local terms energy: -113.161500 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: 3.647 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: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -671.876823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.876823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.876823 (E_RNA) where: Base-Base interactions energy: -465.178 where: short stacking energy: -163.522 Base-Backbone interact. energy: -2.453 local terms energy: -204.245346 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -51.522 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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -646.197695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.197695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.197695 (E_RNA) where: Base-Base interactions energy: -415.183 where: short stacking energy: -180.855 Base-Backbone interact. energy: -1.631 local terms energy: -229.383738 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -50.222 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -646.337553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.337553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.337553 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -184.279 Base-Backbone interact. energy: -0.885 local terms energy: -222.853899 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -579.312898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312898 (E_RNA) where: Base-Base interactions energy: -373.575 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.955 local terms energy: -204.783799 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -49.332 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -528.051732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.051732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.051732 (E_RNA) where: Base-Base interactions energy: -321.248 where: short stacking energy: -150.068 Base-Backbone interact. energy: 0.130 local terms energy: -206.933393 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -42.046 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -411.497672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.497672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.497672 (E_RNA) where: Base-Base interactions energy: -239.016 where: short stacking energy: -103.922 Base-Backbone interact. energy: -0.608 local terms energy: -171.873932 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -14.781 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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -322.433855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.433855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.433855 (E_RNA) where: Base-Base interactions energy: -172.776 where: short stacking energy: -96.309 Base-Backbone interact. energy: 2.552 local terms energy: -152.209814 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -209.900069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.900069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.900069 (E_RNA) where: Base-Base interactions energy: -75.881 where: short stacking energy: -66.055 Base-Backbone interact. energy: 0.991 local terms energy: -135.010241 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -4.240 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -201.175758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.175758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.175758 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -51.875 Base-Backbone interact. energy: -0.016 local terms energy: -136.071615 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -2.524 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -189.460820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.460820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.460820 (E_RNA) where: Base-Base interactions energy: -76.312 where: short stacking energy: -49.331 Base-Backbone interact. energy: 6.051 local terms energy: -119.199253 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: 14.194 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -675.454963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.454963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.454963 (E_RNA) where: Base-Base interactions energy: -452.706 where: short stacking energy: -162.011 Base-Backbone interact. energy: -1.497 local terms energy: -221.252230 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.486 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: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -624.099173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.099173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.099173 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -166.189 Base-Backbone interact. energy: -2.324 local terms energy: -212.033125 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.659 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -630.246925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.246925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.246925 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -191.920 Base-Backbone interact. energy: -0.290 local terms energy: -221.650892 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -58.638 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -585.641493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641493 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.290 local terms energy: -219.420938 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -57.258 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -500.946285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.946285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.946285 (E_RNA) where: Base-Base interactions energy: -334.434 where: short stacking energy: -135.113 Base-Backbone interact. energy: -1.151 local terms energy: -165.361109 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -37.000 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -456.142056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.142056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.142056 (E_RNA) where: Base-Base interactions energy: -275.188 where: short stacking energy: -133.319 Base-Backbone interact. energy: 1.385 local terms energy: -182.338523 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -26.225 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -324.421519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.421519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.421519 (E_RNA) where: Base-Base interactions energy: -177.109 where: short stacking energy: -84.756 Base-Backbone interact. energy: -0.824 local terms energy: -146.489372 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -21.505 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -230.449424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.449424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.449424 (E_RNA) where: Base-Base interactions energy: -87.078 where: short stacking energy: -63.255 Base-Backbone interact. energy: 1.749 local terms energy: -145.120506 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -1.987 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -206.719999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.719999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.719999 (E_RNA) where: Base-Base interactions energy: -70.810 where: short stacking energy: -60.230 Base-Backbone interact. energy: -0.537 local terms energy: -135.372808 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: 1.730 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -181.925684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.925684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.925684 (E_RNA) where: Base-Base interactions energy: -47.292 where: short stacking energy: -42.690 Base-Backbone interact. energy: -0.506 local terms energy: -134.127604 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: 14.569 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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -692.188810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.188810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.188810 (E_RNA) where: Base-Base interactions energy: -469.641 where: short stacking energy: -173.511 Base-Backbone interact. energy: -1.601 local terms energy: -220.946839 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -53.340 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -616.198479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.198479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.198479 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -171.742 Base-Backbone interact. energy: -1.063 local terms energy: -213.490415 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -51.404 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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -616.093778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.093778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.093778 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -176.943 Base-Backbone interact. energy: 0.192 local terms energy: -208.477320 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -582.381067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381067 (E_RNA) where: Base-Base interactions energy: -357.662 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.523 local terms energy: -224.196348 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -58.292 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -468.072554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.072554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.072554 (E_RNA) where: Base-Base interactions energy: -289.881 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.026 local terms energy: -178.165439 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -22.401 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -430.255463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.255463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.255463 (E_RNA) where: Base-Base interactions energy: -246.243 where: short stacking energy: -118.335 Base-Backbone interact. energy: 0.419 local terms energy: -184.432027 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -26.741 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -344.742030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.742030 (E_RNA) where: Base-Base interactions energy: -181.060 where: short stacking energy: -90.357 Base-Backbone interact. energy: 1.358 local terms energy: -165.039790 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -9.423 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -228.502891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.502891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.502891 (E_RNA) where: Base-Base interactions energy: -83.004 where: short stacking energy: -56.624 Base-Backbone interact. energy: 0.153 local terms energy: -145.651966 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -4.374 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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -190.600989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.600989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.600989 (E_RNA) where: Base-Base interactions energy: -57.633 where: short stacking energy: -43.722 Base-Backbone interact. energy: -0.422 local terms energy: -132.545275 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: 8.135 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -191.512511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.512511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.512511 (E_RNA) where: Base-Base interactions energy: -66.510 where: short stacking energy: -58.475 Base-Backbone interact. energy: -1.175 local terms energy: -123.827745 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.481 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -690.786841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.786841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.786841 (E_RNA) where: Base-Base interactions energy: -478.976 where: short stacking energy: -185.357 Base-Backbone interact. energy: 0.510 local terms energy: -212.320785 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -52.669 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -649.202220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.202220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.202220 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -180.187 Base-Backbone interact. energy: 3.875 local terms energy: -234.233449 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -624.285941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.285941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.285941 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.682 local terms energy: -204.116948 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -46.514 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -539.502530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.502530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.502530 (E_RNA) where: Base-Base interactions energy: -344.677 where: short stacking energy: -156.454 Base-Backbone interact. energy: -1.185 local terms energy: -193.640240 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -42.699 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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -487.987521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.987521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.987521 (E_RNA) where: Base-Base interactions energy: -293.963 where: short stacking energy: -121.263 Base-Backbone interact. energy: 0.673 local terms energy: -194.697979 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -37.963 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -444.567757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.567757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.567757 (E_RNA) where: Base-Base interactions energy: -262.079 where: short stacking energy: -110.901 Base-Backbone interact. energy: -1.619 local terms energy: -180.870062 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -351.288835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.288835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.288835 (E_RNA) where: Base-Base interactions energy: -184.185 where: short stacking energy: -101.539 Base-Backbone interact. energy: -0.989 local terms energy: -166.114822 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -195.424732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.424732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.424732 (E_RNA) where: Base-Base interactions energy: -75.251 where: short stacking energy: -49.768 Base-Backbone interact. energy: -1.774 local terms energy: -118.399049 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -12.287 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -194.807328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.807328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.807328 (E_RNA) where: Base-Base interactions energy: -64.323 where: short stacking energy: -40.082 Base-Backbone interact. energy: 1.920 local terms energy: -132.403917 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: 9.306 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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -197.880178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.880178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.880178 (E_RNA) where: Base-Base interactions energy: -65.618 where: short stacking energy: -52.624 Base-Backbone interact. energy: 1.587 local terms energy: -133.849392 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: 4.121 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: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -690.682872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.682872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.682872 (E_RNA) where: Base-Base interactions energy: -468.153 where: short stacking energy: -155.880 Base-Backbone interact. energy: -1.423 local terms energy: -221.107008 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -42.366 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -633.584686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.584686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.584686 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -177.604 Base-Backbone interact. energy: -0.797 local terms energy: -221.798882 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -55.253 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: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -628.862504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.862504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.862504 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -185.833 Base-Backbone interact. energy: -0.350 local terms energy: -226.809968 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -56.481 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -583.932166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932166 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.389 local terms energy: -211.289441 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -48.334 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -509.277229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.277229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.277229 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.266 local terms energy: -185.182945 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -33.517 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -453.146788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.146788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.146788 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -118.038 Base-Backbone interact. energy: 1.852 local terms energy: -198.896476 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -31.117 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: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -384.729248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.729248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.729248 (E_RNA) where: Base-Base interactions energy: -214.335 where: short stacking energy: -109.017 Base-Backbone interact. energy: -0.657 local terms energy: -169.737502 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -21.562 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -239.797052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.797052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.797052 (E_RNA) where: Base-Base interactions energy: -103.236 where: short stacking energy: -64.728 Base-Backbone interact. energy: -0.465 local terms energy: -136.096166 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -3.496 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: 87 Temperature: 1.300000 Total energy: -194.669487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.669487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.669487 (E_RNA) where: Base-Base interactions energy: -69.473 where: short stacking energy: -59.582 Base-Backbone interact. energy: -0.307 local terms energy: -124.889930 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: 5.978 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -201.995517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.995517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.995517 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -57.860 Base-Backbone interact. energy: 0.873 local terms energy: -129.675092 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -664.329385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.329385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.329385 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -185.817 Base-Backbone interact. energy: -0.850 local terms energy: -231.720532 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -56.510 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -656.754812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.754812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.754812 (E_RNA) where: Base-Base interactions energy: -453.078 where: short stacking energy: -158.936 Base-Backbone interact. energy: -3.592 local terms energy: -200.085586 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -44.387 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -607.271597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.271597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.271597 (E_RNA) where: Base-Base interactions energy: -389.791 where: short stacking energy: -168.294 Base-Backbone interact. energy: -1.003 local terms energy: -216.478358 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -52.020 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -596.050181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050181 (E_RNA) where: Base-Base interactions energy: -378.894 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.709 local terms energy: -216.447697 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -522.111019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.111019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.111019 (E_RNA) where: Base-Base interactions energy: -335.256 where: short stacking energy: -150.264 Base-Backbone interact. energy: 0.102 local terms energy: -186.956229 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -41.162 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -464.217323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.217323 (E_RNA) where: Base-Base interactions energy: -272.663 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.668 local terms energy: -190.886512 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -35.253 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: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -371.063492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.063492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.063492 (E_RNA) where: Base-Base interactions energy: -205.015 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.653 local terms energy: -165.396220 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -19.055 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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -196.586335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.586335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.586335 (E_RNA) where: Base-Base interactions energy: -51.735 where: short stacking energy: -51.735 Base-Backbone interact. energy: -0.813 local terms energy: -144.038453 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -2.776 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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -207.046802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.046802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.046802 (E_RNA) where: Base-Base interactions energy: -78.621 where: short stacking energy: -48.884 Base-Backbone interact. energy: -0.160 local terms energy: -128.265726 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: 5.593 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -194.314721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.314721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.314721 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.808 local terms energy: -131.818375 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: 5.213 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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -673.197367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.197367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.197367 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -190.012 Base-Backbone interact. energy: 0.111 local terms energy: -237.964849 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -58.626 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -656.869509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.869509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.869509 (E_RNA) where: Base-Base interactions energy: -451.772 where: short stacking energy: -158.241 Base-Backbone interact. energy: -3.039 local terms energy: -202.057938 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -592.610352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.610352 (E_RNA) where: Base-Base interactions energy: -376.781 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.492 local terms energy: -215.337473 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -51.838 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -578.741413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.741413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741413 (E_RNA) where: Base-Base interactions energy: -367.612 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.489 local terms energy: -210.639748 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -47.774 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -514.675983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.675983 (E_RNA) where: Base-Base interactions energy: -328.655 where: short stacking energy: -128.648 Base-Backbone interact. energy: 1.527 local terms energy: -187.547332 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -492.725288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.725288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.725288 (E_RNA) where: Base-Base interactions energy: -298.124 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.468 local terms energy: -194.133361 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -45.415 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -385.149845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.149845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.149845 (E_RNA) where: Base-Base interactions energy: -209.940 where: short stacking energy: -116.064 Base-Backbone interact. energy: -1.127 local terms energy: -174.082463 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -26.929 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -234.993405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.993405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.993405 (E_RNA) where: Base-Base interactions energy: -92.331 where: short stacking energy: -55.402 Base-Backbone interact. energy: -1.018 local terms energy: -141.643794 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -2.838 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -206.940095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.940095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.940095 (E_RNA) where: Base-Base interactions energy: -70.454 where: short stacking energy: -42.285 Base-Backbone interact. energy: -1.058 local terms energy: -135.428549 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: 9.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -209.902931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.902931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.902931 (E_RNA) where: Base-Base interactions energy: -73.460 where: short stacking energy: -53.589 Base-Backbone interact. energy: 1.968 local terms energy: -138.411141 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: 0.849 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: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -675.650738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.650738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.650738 (E_RNA) where: Base-Base interactions energy: -457.185 where: short stacking energy: -179.598 Base-Backbone interact. energy: -1.506 local terms energy: -216.960547 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -49.015 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -660.387478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.387478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.387478 (E_RNA) where: Base-Base interactions energy: -452.533 where: short stacking energy: -166.681 Base-Backbone interact. energy: 3.026 local terms energy: -210.880581 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -41.191 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -610.482615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.482615 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.693 local terms energy: -213.516290 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -54.566 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -584.788643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788643 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -166.201 Base-Backbone interact. energy: -1.844 local terms energy: -205.947412 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -52.194 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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -505.321870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.321870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.321870 (E_RNA) where: Base-Base interactions energy: -304.947 where: short stacking energy: -139.779 Base-Backbone interact. energy: -0.541 local terms energy: -199.833593 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -43.602 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -480.942516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.942516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.942516 (E_RNA) where: Base-Base interactions energy: -306.395 where: short stacking energy: -113.636 Base-Backbone interact. energy: -0.824 local terms energy: -173.724314 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -22.974 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -352.041752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.041752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.041752 (E_RNA) where: Base-Base interactions energy: -187.448 where: short stacking energy: -83.745 Base-Backbone interact. energy: -0.577 local terms energy: -164.016807 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -13.203 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: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -232.644161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.644161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.644161 (E_RNA) where: Base-Base interactions energy: -101.846 where: short stacking energy: -48.221 Base-Backbone interact. energy: -0.902 local terms energy: -129.895950 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: 1.325 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: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -251.881144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.881144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.881144 (E_RNA) where: Base-Base interactions energy: -114.144 where: short stacking energy: -66.670 Base-Backbone interact. energy: -0.754 local terms energy: -136.982841 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: 3.545 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -188.256496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.256496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.256496 (E_RNA) where: Base-Base interactions energy: -72.290 where: short stacking energy: -59.616 Base-Backbone interact. energy: 0.377 local terms energy: -116.343318 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -13.004 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: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -678.077614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.077614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.077614 (E_RNA) where: Base-Base interactions energy: -447.484 where: short stacking energy: -192.009 Base-Backbone interact. energy: -2.855 local terms energy: -227.739133 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -49.204 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -652.333899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.333899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.333899 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -197.950 Base-Backbone interact. energy: -0.289 local terms energy: -233.276284 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -65.604 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: 91 Temperature: 1.000000 Total energy: -641.161656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.161656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.161656 (E_RNA) where: Base-Base interactions energy: -424.918 where: short stacking energy: -158.509 Base-Backbone interact. energy: -2.001 local terms energy: -214.242351 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -579.573097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.573097 (E_RNA) where: Base-Base interactions energy: -369.118 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.544 local terms energy: -209.911427 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -51.514 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -475.734868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.734868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.734868 (E_RNA) where: Base-Base interactions energy: -279.413 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.118 local terms energy: -196.203604 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -486.899538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.899538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.899538 (E_RNA) where: Base-Base interactions energy: -293.088 where: short stacking energy: -117.553 Base-Backbone interact. energy: -2.112 local terms energy: -191.699048 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -32.007 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -333.035803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.035803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.035803 (E_RNA) where: Base-Base interactions energy: -170.473 where: short stacking energy: -111.677 Base-Backbone interact. energy: 0.874 local terms energy: -163.436505 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -297.956651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.956651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.956651 (E_RNA) where: Base-Base interactions energy: -147.261 where: short stacking energy: -84.766 Base-Backbone interact. energy: 5.762 local terms energy: -156.457821 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -19.927 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: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -232.063413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.063413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.063413 (E_RNA) where: Base-Base interactions energy: -101.220 where: short stacking energy: -62.631 Base-Backbone interact. energy: -1.273 local terms energy: -129.570728 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: 1.435 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: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -209.813947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.813947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.813947 (E_RNA) where: Base-Base interactions energy: -62.326 where: short stacking energy: -58.211 Base-Backbone interact. energy: -0.322 local terms energy: -147.165463 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -3.393 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: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -688.506020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.506020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.506020 (E_RNA) where: Base-Base interactions energy: -475.375 where: short stacking energy: -168.036 Base-Backbone interact. energy: -1.360 local terms energy: -211.771453 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -43.348 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -675.315147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.315147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.315147 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -203.918 Base-Backbone interact. energy: 0.327 local terms energy: -243.446972 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -630.876786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.876786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.876786 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.984 local terms energy: -214.156999 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -42.397 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -584.886545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886545 (E_RNA) where: Base-Base interactions energy: -354.950 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.282 local terms energy: -229.654562 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -58.161 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: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -509.800325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.800325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.800325 (E_RNA) where: Base-Base interactions energy: -318.141 where: short stacking energy: -143.293 Base-Backbone interact. energy: -1.290 local terms energy: -190.369473 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.122 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -469.327395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.327395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.327395 (E_RNA) where: Base-Base interactions energy: -273.564 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.640 local terms energy: -195.123451 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -37.513 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: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -323.778731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.778731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.778731 (E_RNA) where: Base-Base interactions energy: -157.271 where: short stacking energy: -84.861 Base-Backbone interact. energy: 0.150 local terms energy: -166.657524 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -21.335 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -281.246984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.246984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.246984 (E_RNA) where: Base-Base interactions energy: -142.682 where: short stacking energy: -78.743 Base-Backbone interact. energy: -1.234 local terms energy: -137.331540 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -3.209 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -205.312857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.312857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.312857 (E_RNA) where: Base-Base interactions energy: -82.186 where: short stacking energy: -57.914 Base-Backbone interact. energy: 2.596 local terms energy: -125.723347 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.394 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -182.611556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.611556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.611556 (E_RNA) where: Base-Base interactions energy: -52.363 where: short stacking energy: -41.450 Base-Backbone interact. energy: -0.964 local terms energy: -129.284683 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: 3.418 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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -687.685685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.685685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.685685 (E_RNA) where: Base-Base interactions energy: -481.815 where: short stacking energy: -163.127 Base-Backbone interact. energy: 4.239 local terms energy: -210.110255 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -44.213 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -682.560654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.560654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.560654 (E_RNA) where: Base-Base interactions energy: -452.295 where: short stacking energy: -210.726 Base-Backbone interact. energy: -0.818 local terms energy: -229.447198 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -65.324 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -644.143658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.143658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.143658 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -168.673 Base-Backbone interact. energy: 1.648 local terms energy: -207.028829 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.953 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -562.189399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.189399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.189399 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.116 local terms energy: -204.199247 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -45.925 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -486.024286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.024286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.024286 (E_RNA) where: Base-Base interactions energy: -292.089 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.568 local terms energy: -193.367046 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -32.429 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -490.836716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.836716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836716 (E_RNA) where: Base-Base interactions energy: -292.268 where: short stacking energy: -141.183 Base-Backbone interact. energy: 0.171 local terms energy: -198.739892 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -42.036 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -332.197486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.197486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.197486 (E_RNA) where: Base-Base interactions energy: -161.445 where: short stacking energy: -82.544 Base-Backbone interact. energy: -1.267 local terms energy: -169.485776 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -17.432 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -273.692894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.692894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.692894 (E_RNA) where: Base-Base interactions energy: -127.561 where: short stacking energy: -64.991 Base-Backbone interact. energy: -0.803 local terms energy: -145.328949 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -4.998 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -202.679066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.679066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.679066 (E_RNA) where: Base-Base interactions energy: -76.980 where: short stacking energy: -65.180 Base-Backbone interact. energy: -0.636 local terms energy: -125.063425 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.446 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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -190.296771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.296771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.296771 (E_RNA) where: Base-Base interactions energy: -67.128 where: short stacking energy: -44.791 Base-Backbone interact. energy: -0.746 local terms energy: -122.423080 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: 6.951 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -704.504634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.504634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.504634 (E_RNA) where: Base-Base interactions energy: -445.368 where: short stacking energy: -214.225 Base-Backbone interact. energy: 0.202 local terms energy: -259.339189 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -71.090 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -676.074378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.074378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.074378 (E_RNA) where: Base-Base interactions energy: -458.853 where: short stacking energy: -169.434 Base-Backbone interact. energy: -1.044 local terms energy: -216.177513 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -45.847 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -641.504999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.504999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.504999 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.552 local terms energy: -214.852852 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -47.225 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: 94 Temperature: 1.050000 Total energy: -577.912187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912187 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -159.056 Base-Backbone interact. energy: -1.007 local terms energy: -209.483157 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -47.584 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: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -498.899312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.899312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.899312 (E_RNA) where: Base-Base interactions energy: -311.161 where: short stacking energy: -127.115 Base-Backbone interact. energy: -1.469 local terms energy: -186.268924 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.163 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: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -443.539078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.539078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.539078 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -129.148 Base-Backbone interact. energy: -0.458 local terms energy: -184.411593 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -29.110 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -323.169840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.169840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.169840 (E_RNA) where: Base-Base interactions energy: -174.885 where: short stacking energy: -90.591 Base-Backbone interact. energy: -1.038 local terms energy: -147.246294 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.895 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -295.985899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.985899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.985899 (E_RNA) where: Base-Base interactions energy: -153.441 where: short stacking energy: -83.878 Base-Backbone interact. energy: -1.151 local terms energy: -141.393798 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -4.412 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -191.340988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.340988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.340988 (E_RNA) where: Base-Base interactions energy: -68.083 where: short stacking energy: -51.302 Base-Backbone interact. energy: -0.870 local terms energy: -122.387471 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -28.840 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -201.957857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.957857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.957857 (E_RNA) where: Base-Base interactions energy: -76.596 where: short stacking energy: -40.166 Base-Backbone interact. energy: -0.476 local terms energy: -124.886066 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: 6.267 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -698.286966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.286966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.286966 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -211.909 Base-Backbone interact. energy: -0.947 local terms energy: -253.224952 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -72.603 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: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -659.641703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.641703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.641703 (E_RNA) where: Base-Base interactions energy: -461.703 where: short stacking energy: -171.764 Base-Backbone interact. energy: 2.268 local terms energy: -200.206477 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -45.539 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -634.450397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.450397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.450397 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -165.288 Base-Backbone interact. energy: -1.980 local terms energy: -202.204343 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.957 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -487.003368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.003368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.003368 (E_RNA) where: Base-Base interactions energy: -294.168 where: short stacking energy: -128.617 Base-Backbone interact. energy: -0.478 local terms energy: -192.358137 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -518.189270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.189270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.189270 (E_RNA) where: Base-Base interactions energy: -316.259 where: short stacking energy: -144.323 Base-Backbone interact. energy: -2.170 local terms energy: -199.760564 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -44.226 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -434.415924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.415924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.415924 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.154 local terms energy: -178.825483 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -26.646 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -330.882963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.882963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.882963 (E_RNA) where: Base-Base interactions energy: -185.090 where: short stacking energy: -96.250 Base-Backbone interact. energy: 1.356 local terms energy: -147.149120 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -14.290 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: 95 Temperature: 1.250000 Total energy: -293.396088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.396088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.396088 (E_RNA) where: Base-Base interactions energy: -135.918 where: short stacking energy: -76.239 Base-Backbone interact. energy: -1.037 local terms energy: -156.440815 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -12.810 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -196.512178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.512178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.512178 (E_RNA) where: Base-Base interactions energy: -71.931 where: short stacking energy: -47.697 Base-Backbone interact. energy: -0.170 local terms energy: -124.410929 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: 9.905 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -196.476552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.476552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.476552 (E_RNA) where: Base-Base interactions energy: -82.245 where: short stacking energy: -54.078 Base-Backbone interact. energy: -1.342 local terms energy: -112.889226 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: 4.932 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -719.315473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.315473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.315473 (E_RNA) where: Base-Base interactions energy: -467.334 where: short stacking energy: -219.216 Base-Backbone interact. energy: -0.152 local terms energy: -251.830118 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -76.842 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: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -667.130147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.130147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.130147 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -181.889 Base-Backbone interact. energy: 2.351 local terms energy: -234.097034 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -57.534 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: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -606.694648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.694648 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.985 local terms energy: -219.447264 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -44.198 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -511.629074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.629074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.629074 (E_RNA) where: Base-Base interactions energy: -312.371 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.706 local terms energy: -198.551424 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -37.409 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -524.901538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.901538 (E_RNA) where: Base-Base interactions energy: -314.277 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.843 local terms energy: -209.782259 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -44.890 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -419.479062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.479062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.479062 (E_RNA) where: Base-Base interactions energy: -240.504 where: short stacking energy: -117.356 Base-Backbone interact. energy: -1.169 local terms energy: -177.805342 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -22.930 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: 96 Temperature: 1.200000 Total energy: -303.301094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.301094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.301094 (E_RNA) where: Base-Base interactions energy: -144.130 where: short stacking energy: -80.135 Base-Backbone interact. energy: 0.380 local terms energy: -159.550970 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -22.116 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: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -281.007099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.007099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.007099 (E_RNA) where: Base-Base interactions energy: -138.621 where: short stacking energy: -75.541 Base-Backbone interact. energy: -0.846 local terms energy: -141.540569 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -6.340 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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -198.473943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.473943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.473943 (E_RNA) where: Base-Base interactions energy: -64.464 where: short stacking energy: -57.860 Base-Backbone interact. energy: 2.513 local terms energy: -136.523171 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.569 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: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -204.965126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.965126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.965126 (E_RNA) where: Base-Base interactions energy: -67.014 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.213 local terms energy: -137.737869 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: 2.774 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: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -704.972400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.972400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.972400 (E_RNA) where: Base-Base interactions energy: -455.909 where: short stacking energy: -212.374 Base-Backbone interact. energy: -1.092 local terms energy: -247.971047 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -72.201 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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -684.535483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.535483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.535483 (E_RNA) where: Base-Base interactions energy: -460.638 where: short stacking energy: -180.051 Base-Backbone interact. energy: -0.969 local terms energy: -222.928632 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -55.144 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: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -617.322790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.322790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.322790 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -163.213 Base-Backbone interact. energy: 0.006 local terms energy: -214.969958 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -47.052 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -531.355568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.355568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.355568 (E_RNA) where: Base-Base interactions energy: -343.394 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.858 local terms energy: -187.104008 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -38.672 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -486.918795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.918795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.918795 (E_RNA) where: Base-Base interactions energy: -294.378 where: short stacking energy: -131.227 Base-Backbone interact. energy: -1.200 local terms energy: -191.341417 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -38.940 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -445.983531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.983531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.983531 (E_RNA) where: Base-Base interactions energy: -275.028 where: short stacking energy: -116.540 Base-Backbone interact. energy: 1.036 local terms energy: -171.991163 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -28.205 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -276.934690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.934690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.934690 (E_RNA) where: Base-Base interactions energy: -135.640 where: short stacking energy: -82.052 Base-Backbone interact. energy: 0.532 local terms energy: -141.827027 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -0.026 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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -296.832436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.832436 (E_RNA) where: Base-Base interactions energy: -149.887 where: short stacking energy: -65.342 Base-Backbone interact. energy: -2.243 local terms energy: -144.702917 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -2.467 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -201.030320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.030320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.030320 (E_RNA) where: Base-Base interactions energy: -64.546 where: short stacking energy: -53.854 Base-Backbone interact. energy: 0.891 local terms energy: -137.375211 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: 2.222 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: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -172.907613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.907613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.907613 (E_RNA) where: Base-Base interactions energy: -36.470 where: short stacking energy: -33.084 Base-Backbone interact. energy: -0.913 local terms energy: -135.523801 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: 6.941 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -705.340570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.340570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.340570 (E_RNA) where: Base-Base interactions energy: -456.456 where: short stacking energy: -204.973 Base-Backbone interact. energy: -0.899 local terms energy: -247.985079 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -68.821 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: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -662.508329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.508329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.508329 (E_RNA) where: Base-Base interactions energy: -447.470 where: short stacking energy: -168.199 Base-Backbone interact. energy: 2.458 local terms energy: -217.496920 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -52.523 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: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -610.998044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.998044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.998044 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.673 local terms energy: -213.335613 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -29.739 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -539.312382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.312382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.312382 (E_RNA) where: Base-Base interactions energy: -336.592 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.394 local terms energy: -202.327194 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -39.465 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -487.707963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.707963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.707963 (E_RNA) where: Base-Base interactions energy: -293.413 where: short stacking energy: -130.218 Base-Backbone interact. energy: -1.536 local terms energy: -192.759103 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -35.231 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -475.930725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.930725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.930725 (E_RNA) where: Base-Base interactions energy: -300.925 where: short stacking energy: -121.474 Base-Backbone interact. energy: 0.093 local terms energy: -175.098930 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -28.720 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -308.454507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.454507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.454507 (E_RNA) where: Base-Base interactions energy: -153.207 where: short stacking energy: -100.395 Base-Backbone interact. energy: 0.510 local terms energy: -155.758340 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -12.720 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -282.377630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.377630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.377630 (E_RNA) where: Base-Base interactions energy: -134.828 where: short stacking energy: -70.859 Base-Backbone interact. energy: 0.762 local terms energy: -148.312212 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -9.718 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -202.011417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.011417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.011417 (E_RNA) where: Base-Base interactions energy: -87.895 where: short stacking energy: -56.424 Base-Backbone interact. energy: -1.210 local terms energy: -112.906332 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: 4.357 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -168.583691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.583691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.583691 (E_RNA) where: Base-Base interactions energy: -48.560 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.864 local terms energy: -119.159746 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: 9.636 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -695.534207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.534207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.534207 (E_RNA) where: Base-Base interactions energy: -454.867 where: short stacking energy: -187.726 Base-Backbone interact. energy: -0.379 local terms energy: -240.288780 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -65.082 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -657.880700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.880700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.880700 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -164.200 Base-Backbone interact. energy: 1.411 local terms energy: -214.008304 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -638.159735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.159735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.159735 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -168.693 Base-Backbone interact. energy: -1.455 local terms energy: -230.694387 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -49.465 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: 99 Temperature: 1.050000 Total energy: -525.324726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.324726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324726 (E_RNA) where: Base-Base interactions energy: -323.213 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.464 local terms energy: -201.648287 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -43.888 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -511.163877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.163877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.163877 (E_RNA) where: Base-Base interactions energy: -314.564 where: short stacking energy: -151.956 Base-Backbone interact. energy: -1.194 local terms energy: -195.406037 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -43.050 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -466.002720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.002720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.002720 (E_RNA) where: Base-Base interactions energy: -285.153 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.666 local terms energy: -180.183740 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -40.002 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -279.509819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.509819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.509819 (E_RNA) where: Base-Base interactions energy: -137.072 where: short stacking energy: -60.279 Base-Backbone interact. energy: 1.585 local terms energy: -144.022022 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -2.097 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: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -216.298605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.298605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.298605 (E_RNA) where: Base-Base interactions energy: -77.832 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.673 local terms energy: -137.793728 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: 1.065 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -249.051009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.051009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.051009 (E_RNA) where: Base-Base interactions energy: -123.101 where: short stacking energy: -77.642 Base-Backbone interact. energy: -0.321 local terms energy: -125.629427 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -7.501 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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -208.279067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.279067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.279067 (E_RNA) where: Base-Base interactions energy: -95.191 where: short stacking energy: -61.896 Base-Backbone interact. energy: 3.838 local terms energy: -116.925498 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -0.334 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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -692.729768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.729768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.729768 (E_RNA) where: Base-Base interactions energy: -460.623 where: short stacking energy: -204.259 Base-Backbone interact. energy: -1.015 local terms energy: -231.091998 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -27.000 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: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -669.421732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.421732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.421732 (E_RNA) where: Base-Base interactions energy: -444.744 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.907 local terms energy: -223.771065 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -55.367 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -612.299390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.299390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.299390 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -156.688 Base-Backbone interact. energy: -1.333 local terms energy: -205.842254 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -40.597 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: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -540.168657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.168657 (E_RNA) where: Base-Base interactions energy: -320.352 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.379 local terms energy: -219.438020 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -52.641 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -515.681138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.681138 (E_RNA) where: Base-Base interactions energy: -313.853 where: short stacking energy: -154.710 Base-Backbone interact. energy: 0.644 local terms energy: -202.472938 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -448.246636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.246636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.246636 (E_RNA) where: Base-Base interactions energy: -278.502 where: short stacking energy: -136.198 Base-Backbone interact. energy: -0.577 local terms energy: -169.167606 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -33.359 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: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -312.543337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.543337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.543337 (E_RNA) where: Base-Base interactions energy: -174.232 where: short stacking energy: -80.736 Base-Backbone interact. energy: 0.485 local terms energy: -138.795871 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -4.957 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -202.824986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.824986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.824986 (E_RNA) where: Base-Base interactions energy: -72.824 where: short stacking energy: -48.024 Base-Backbone interact. energy: -1.132 local terms energy: -128.868978 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -0.623 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: 100 Temperature: 1.300000 Total energy: -254.632640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.632640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.632640 (E_RNA) where: Base-Base interactions energy: -133.137 where: short stacking energy: -78.613 Base-Backbone interact. energy: -0.684 local terms energy: -120.811716 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -1.815 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -185.083681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.083681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.083681 (E_RNA) where: Base-Base interactions energy: -55.269 where: short stacking energy: -49.551 Base-Backbone interact. energy: 2.616 local terms energy: -132.430885 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: 4.677 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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -715.093140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.093140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.093140 (E_RNA) where: Base-Base interactions energy: -468.181 where: short stacking energy: -216.499 Base-Backbone interact. energy: -0.401 local terms energy: -246.511469 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -73.464 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: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -665.660441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.660441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.660441 (E_RNA) where: Base-Base interactions energy: -456.037 where: short stacking energy: -167.556 Base-Backbone interact. energy: -1.281 local terms energy: -208.341514 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -53.278 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: 101 Temperature: 1.000000 Total energy: -614.179128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.179128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.179128 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -160.077 Base-Backbone interact. energy: 0.689 local terms energy: -211.282200 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -46.304 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: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -533.793234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.793234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793234 (E_RNA) where: Base-Base interactions energy: -342.126 where: short stacking energy: -154.969 Base-Backbone interact. energy: 2.451 local terms energy: -194.118407 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -26.569 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -529.912814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.912814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.912814 (E_RNA) where: Base-Base interactions energy: -332.831 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.210 local terms energy: -196.871761 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -46.198 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -434.820934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.820934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.820934 (E_RNA) where: Base-Base interactions energy: -260.156 where: short stacking energy: -137.816 Base-Backbone interact. energy: -1.627 local terms energy: -173.038500 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -43.904 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -291.189229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.189229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.189229 (E_RNA) where: Base-Base interactions energy: -126.923 where: short stacking energy: -64.295 Base-Backbone interact. energy: -1.634 local terms energy: -162.632657 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -2.819 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -278.950964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.950964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.950964 (E_RNA) where: Base-Base interactions energy: -121.392 where: short stacking energy: -77.642 Base-Backbone interact. energy: -0.911 local terms energy: -156.647259 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -3.624 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -253.266251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.266251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.266251 (E_RNA) where: Base-Base interactions energy: -109.326 where: short stacking energy: -59.889 Base-Backbone interact. energy: -0.902 local terms energy: -143.038637 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: 6.342 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: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -196.299490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.299490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.299490 (E_RNA) where: Base-Base interactions energy: -87.924 where: short stacking energy: -48.199 Base-Backbone interact. energy: -1.524 local terms energy: -106.851160 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -0.378 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -725.967744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.967744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.967744 (E_RNA) where: Base-Base interactions energy: -475.872 where: short stacking energy: -207.688 Base-Backbone interact. energy: -0.416 local terms energy: -249.679452 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -65.042 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -670.780661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.780661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.780661 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -188.174 Base-Backbone interact. energy: -0.825 local terms energy: -232.333978 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -55.644 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: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -605.610346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.610346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.610346 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -149.485 Base-Backbone interact. energy: 0.790 local terms energy: -204.680865 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -49.348 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: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -545.614188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.614188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.614188 (E_RNA) where: Base-Base interactions energy: -350.327 where: short stacking energy: -152.633 Base-Backbone interact. energy: 3.460 local terms energy: -198.746904 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -37.453 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -540.273040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.273040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.273040 (E_RNA) where: Base-Base interactions energy: -332.715 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.213 local terms energy: -207.345411 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -43.354 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: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -448.777693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.777693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.777693 (E_RNA) where: Base-Base interactions energy: -270.237 where: short stacking energy: -128.524 Base-Backbone interact. energy: -0.719 local terms energy: -177.821756 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -35.852 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -277.541546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.541546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.541546 (E_RNA) where: Base-Base interactions energy: -129.991 where: short stacking energy: -79.648 Base-Backbone interact. energy: 0.278 local terms energy: -147.828499 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -9.867 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -239.082026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.082026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.082026 (E_RNA) where: Base-Base interactions energy: -104.717 where: short stacking energy: -73.353 Base-Backbone interact. energy: 0.417 local terms energy: -134.782541 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -14.352 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: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -203.915424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.915424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.915424 (E_RNA) where: Base-Base interactions energy: -63.531 where: short stacking energy: -56.068 Base-Backbone interact. energy: 0.629 local terms energy: -141.013051 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: 1.724 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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -245.499068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.499068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.499068 (E_RNA) where: Base-Base interactions energy: -137.194 where: short stacking energy: -75.998 Base-Backbone interact. energy: -0.633 local terms energy: -107.672794 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -1.499 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -719.355456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.355456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.355456 (E_RNA) where: Base-Base interactions energy: -476.784 where: short stacking energy: -216.985 Base-Backbone interact. energy: -1.327 local terms energy: -241.244437 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -72.421 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -690.765586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.765586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.765586 (E_RNA) where: Base-Base interactions energy: -455.104 where: short stacking energy: -191.560 Base-Backbone interact. energy: -0.648 local terms energy: -235.013825 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -58.363 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: 103 Temperature: 1.000000 Total energy: -595.374274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.374274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374274 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.848 local terms energy: -201.906305 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -49.666 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -564.981029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.981029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981029 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.639 local terms energy: -208.970144 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -36.850 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -550.479728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.479728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479728 (E_RNA) where: Base-Base interactions energy: -337.629 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.265 local terms energy: -212.585577 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -486.202802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.202802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.202802 (E_RNA) where: Base-Base interactions energy: -307.126 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.644 local terms energy: -178.433109 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -36.063 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -290.088362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.088362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.088362 (E_RNA) where: Base-Base interactions energy: -136.196 where: short stacking energy: -90.197 Base-Backbone interact. energy: -1.288 local terms energy: -152.604151 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -13.800 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -221.400250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.400250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.400250 (E_RNA) where: Base-Base interactions energy: -69.269 where: short stacking energy: -55.172 Base-Backbone interact. energy: -0.312 local terms energy: -151.819520 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -5.955 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: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -188.446827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.446827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.446827 (E_RNA) where: Base-Base interactions energy: -59.477 where: short stacking energy: -47.195 Base-Backbone interact. energy: 0.921 local terms energy: -129.890860 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: 3.091 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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -244.676732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.676732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.676732 (E_RNA) where: Base-Base interactions energy: -104.164 where: short stacking energy: -62.052 Base-Backbone interact. energy: -1.951 local terms energy: -138.561689 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: 3.686 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -721.599675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.599675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.599675 (E_RNA) where: Base-Base interactions energy: -486.814 where: short stacking energy: -219.820 Base-Backbone interact. energy: -0.015 local terms energy: -234.770498 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -68.374 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -688.321039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.321039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.321039 (E_RNA) where: Base-Base interactions energy: -459.114 where: short stacking energy: -197.016 Base-Backbone interact. energy: -0.004 local terms energy: -229.202539 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -59.907 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -604.969075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.969075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.969075 (E_RNA) where: Base-Base interactions energy: -392.024 where: short stacking energy: -166.114 Base-Backbone interact. energy: 0.650 local terms energy: -213.595678 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -52.467 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: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -562.613269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613269 (E_RNA) where: Base-Base interactions energy: -358.747 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.443 local terms energy: -203.423111 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -45.113 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -502.917312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.917312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.917312 (E_RNA) where: Base-Base interactions energy: -333.663 where: short stacking energy: -148.590 Base-Backbone interact. energy: 1.699 local terms energy: -170.953056 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -40.290 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -544.101086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.101086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101086 (E_RNA) where: Base-Base interactions energy: -346.228 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.459 local terms energy: -197.413837 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -48.881 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -289.646634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.646634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.646634 (E_RNA) where: Base-Base interactions energy: -142.250 where: short stacking energy: -70.794 Base-Backbone interact. energy: -0.633 local terms energy: -146.763824 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -4.276 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -224.555480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.555480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.555480 (E_RNA) where: Base-Base interactions energy: -89.498 where: short stacking energy: -75.937 Base-Backbone interact. energy: 1.280 local terms energy: -136.337859 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -1.551 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -268.582008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.582008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.582008 (E_RNA) where: Base-Base interactions energy: -126.474 where: short stacking energy: -58.312 Base-Backbone interact. energy: -0.697 local terms energy: -141.411393 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -0.851 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -183.558554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.558554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.558554 (E_RNA) where: Base-Base interactions energy: -56.930 where: short stacking energy: -43.678 Base-Backbone interact. energy: -0.632 local terms energy: -125.996620 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.643 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -715.315144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.315144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.315144 (E_RNA) where: Base-Base interactions energy: -474.381 where: short stacking energy: -215.078 Base-Backbone interact. energy: 0.752 local terms energy: -241.686199 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -67.991 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: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -664.971015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.971015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.971015 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -180.649 Base-Backbone interact. energy: -0.543 local terms energy: -225.929814 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -57.034 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -610.069759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.069759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.069759 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -153.632 Base-Backbone interact. energy: -1.253 local terms energy: -216.029584 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -48.554 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: 105 Temperature: 1.050000 Total energy: -562.494387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494387 (E_RNA) where: Base-Base interactions energy: -352.046 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.679 local terms energy: -209.770003 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -43.637 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -506.264286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.264286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.264286 (E_RNA) where: Base-Base interactions energy: -306.063 where: short stacking energy: -136.253 Base-Backbone interact. energy: 0.193 local terms energy: -200.395010 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -41.707 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -550.791892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.791892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791892 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.185 local terms energy: -186.846442 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -50.485 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -300.677755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.677755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.677755 (E_RNA) where: Base-Base interactions energy: -141.374 where: short stacking energy: -84.891 Base-Backbone interact. energy: 0.206 local terms energy: -159.509333 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -13.704 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -278.018465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.018465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.018465 (E_RNA) where: Base-Base interactions energy: -135.775 where: short stacking energy: -80.411 Base-Backbone interact. energy: -1.517 local terms energy: -140.726124 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -4.819 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -215.527118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.527118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.527118 (E_RNA) where: Base-Base interactions energy: -80.783 where: short stacking energy: -62.104 Base-Backbone interact. energy: -1.776 local terms energy: -132.967527 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -12.628 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -186.023357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.023357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.023357 (E_RNA) where: Base-Base interactions energy: -70.768 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.809 local terms energy: -114.445723 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: 10.013 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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -715.381843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.381843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.381843 (E_RNA) where: Base-Base interactions energy: -453.700 where: short stacking energy: -203.445 Base-Backbone interact. energy: -0.756 local terms energy: -260.925328 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -668.206939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.206939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.206939 (E_RNA) where: Base-Base interactions energy: -456.771 where: short stacking energy: -171.389 Base-Backbone interact. energy: -1.009 local terms energy: -210.427127 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -53.839 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -613.631344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.631344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.631344 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -156.282 Base-Backbone interact. energy: -1.057 local terms energy: -216.547943 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -52.736 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -603.568075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568075 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -156.472 Base-Backbone interact. energy: -2.729 local terms energy: -195.347895 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.434 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: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -549.545572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.545572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.545572 (E_RNA) where: Base-Base interactions energy: -343.110 where: short stacking energy: -144.237 Base-Backbone interact. energy: -1.065 local terms energy: -205.369932 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -44.499 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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -494.478561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.478561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.478561 (E_RNA) where: Base-Base interactions energy: -305.208 where: short stacking energy: -144.757 Base-Backbone interact. energy: -1.066 local terms energy: -188.203638 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -40.860 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: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -309.241170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.241170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.241170 (E_RNA) where: Base-Base interactions energy: -141.970 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.723 local terms energy: -166.548125 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -20.560 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -270.623044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.623044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.623044 (E_RNA) where: Base-Base interactions energy: -123.119 where: short stacking energy: -69.065 Base-Backbone interact. energy: 1.078 local terms energy: -148.582421 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -7.277 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -202.217802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.217802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.217802 (E_RNA) where: Base-Base interactions energy: -67.874 where: short stacking energy: -60.206 Base-Backbone interact. energy: 0.337 local terms energy: -134.680839 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: 3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -190.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.577018 (E_RNA) where: Base-Base interactions energy: -64.878 where: short stacking energy: -53.421 Base-Backbone interact. energy: 1.071 local terms energy: -126.769764 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: 3.139 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -727.999636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.999636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.999636 (E_RNA) where: Base-Base interactions energy: -473.152 where: short stacking energy: -217.994 Base-Backbone interact. energy: -0.324 local terms energy: -254.523926 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -76.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -668.117370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.117370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.117370 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -184.697 Base-Backbone interact. energy: -0.706 local terms energy: -228.597616 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -588.774303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774303 (E_RNA) where: Base-Base interactions energy: -382.264 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.115 local terms energy: -206.394550 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -606.014198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.014198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014198 (E_RNA) where: Base-Base interactions energy: -389.316 where: short stacking energy: -165.140 Base-Backbone interact. energy: -1.086 local terms energy: -215.611791 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -48.561 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -521.765450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.765450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.765450 (E_RNA) where: Base-Base interactions energy: -322.390 where: short stacking energy: -149.109 Base-Backbone interact. energy: -0.803 local terms energy: -198.572511 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -45.062 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -481.265242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.265242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.265242 (E_RNA) where: Base-Base interactions energy: -294.084 where: short stacking energy: -141.242 Base-Backbone interact. energy: 0.365 local terms energy: -187.546045 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -42.982 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -311.123737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.123737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.123737 (E_RNA) where: Base-Base interactions energy: -153.972 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.605 local terms energy: -156.546320 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -17.531 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -202.240707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.240707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.240707 (E_RNA) where: Base-Base interactions energy: -72.186 where: short stacking energy: -52.493 Base-Backbone interact. energy: -0.072 local terms energy: -129.983301 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: 5.903 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -271.295767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.295767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.295767 (E_RNA) where: Base-Base interactions energy: -125.028 where: short stacking energy: -65.751 Base-Backbone interact. energy: -0.098 local terms energy: -146.170181 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -3.755 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -202.830439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.830439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.830439 (E_RNA) where: Base-Base interactions energy: -74.798 where: short stacking energy: -53.348 Base-Backbone interact. energy: 4.144 local terms energy: -132.176554 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: 1.740 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -730.789127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.789127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.789127 (E_RNA) where: Base-Base interactions energy: -472.102 where: short stacking energy: -212.975 Base-Backbone interact. energy: -0.532 local terms energy: -258.155008 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -72.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -676.358805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.358805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.358805 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -180.209 Base-Backbone interact. energy: -1.560 local terms energy: -228.027090 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -54.327 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: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -599.469521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.469521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.469521 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -153.307 Base-Backbone interact. energy: -2.112 local terms energy: -197.422946 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -42.261 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: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -598.403386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403386 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.743 local terms energy: -211.148760 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -49.323 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: 108 Temperature: 1.100000 Total energy: -533.040428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040428 (E_RNA) where: Base-Base interactions energy: -328.411 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.229 local terms energy: -204.401253 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -43.183 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -497.402214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.402214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.402214 (E_RNA) where: Base-Base interactions energy: -306.812 where: short stacking energy: -128.802 Base-Backbone interact. energy: 0.023 local terms energy: -190.612916 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -35.544 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -222.360484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.360484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.360484 (E_RNA) where: Base-Base interactions energy: -97.734 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.608 local terms energy: -124.018451 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: 4.200 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -310.500808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.500808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.500808 (E_RNA) where: Base-Base interactions energy: -162.013 where: short stacking energy: -80.672 Base-Backbone interact. energy: 2.575 local terms energy: -151.062294 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -6.091 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -260.363303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.363303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.363303 (E_RNA) where: Base-Base interactions energy: -123.820 where: short stacking energy: -78.972 Base-Backbone interact. energy: 1.290 local terms energy: -137.833263 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -185.189745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.189745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.189745 (E_RNA) where: Base-Base interactions energy: -61.906 where: short stacking energy: -57.730 Base-Backbone interact. energy: 1.602 local terms energy: -124.885742 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: 5.988 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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -721.680659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.680659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.680659 (E_RNA) where: Base-Base interactions energy: -476.440 where: short stacking energy: -204.078 Base-Backbone interact. energy: -0.248 local terms energy: -244.993117 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -686.406609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.406609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.406609 (E_RNA) where: Base-Base interactions energy: -461.268 where: short stacking energy: -180.085 Base-Backbone interact. energy: -1.035 local terms energy: -224.103080 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -48.360 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -584.684967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684967 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -170.944 Base-Backbone interact. energy: 0.037 local terms energy: -209.427202 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -594.951865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951865 (E_RNA) where: Base-Base interactions energy: -378.124 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.309 local terms energy: -216.518517 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -46.299 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -534.173045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.173045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.173045 (E_RNA) where: Base-Base interactions energy: -336.302 where: short stacking energy: -131.854 Base-Backbone interact. energy: -1.660 local terms energy: -196.211176 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -531.115021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.115021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115021 (E_RNA) where: Base-Base interactions energy: -345.571 where: short stacking energy: -154.738 Base-Backbone interact. energy: -1.144 local terms energy: -184.399680 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -222.704787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.704787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.704787 (E_RNA) where: Base-Base interactions energy: -75.302 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.763 local terms energy: -146.640188 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -3.317 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: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -270.635908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.635908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.635908 (E_RNA) where: Base-Base interactions energy: -128.123 where: short stacking energy: -79.936 Base-Backbone interact. energy: 0.524 local terms energy: -143.036369 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -1.806 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -272.506783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.506783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.506783 (E_RNA) where: Base-Base interactions energy: -137.515 where: short stacking energy: -84.896 Base-Backbone interact. energy: 0.047 local terms energy: -135.039025 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -16.466 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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -196.723411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.723411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.723411 (E_RNA) where: Base-Base interactions energy: -72.053 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.730 local terms energy: -123.940437 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -710.454690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.454690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.454690 (E_RNA) where: Base-Base interactions energy: -464.031 where: short stacking energy: -225.394 Base-Backbone interact. energy: -0.494 local terms energy: -245.929852 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -77.062 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: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -695.457249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.457249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.457249 (E_RNA) where: Base-Base interactions energy: -464.311 where: short stacking energy: -171.581 Base-Backbone interact. energy: -1.047 local terms energy: -230.099357 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -51.449 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -567.021214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021214 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.987 local terms energy: -211.798156 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -51.616 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: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -581.174660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174660 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -147.964 Base-Backbone interact. energy: -1.193 local terms energy: -182.219021 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -39.678 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -562.270364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.270364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.270364 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.807 local terms energy: -195.312421 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -39.917 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: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -481.920274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.920274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920274 (E_RNA) where: Base-Base interactions energy: -291.280 where: short stacking energy: -136.783 Base-Backbone interact. energy: 1.344 local terms energy: -191.983522 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -34.671 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -311.922955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.922955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.922955 (E_RNA) where: Base-Base interactions energy: -139.746 where: short stacking energy: -71.187 Base-Backbone interact. energy: -0.867 local terms energy: -171.309865 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -16.819 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: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -236.531094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.531094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.531094 (E_RNA) where: Base-Base interactions energy: -93.982 where: short stacking energy: -66.540 Base-Backbone interact. energy: -0.635 local terms energy: -141.914695 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -32.422 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: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -251.647171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.647171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.647171 (E_RNA) where: Base-Base interactions energy: -110.829 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.680 local terms energy: -140.138582 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -8.199 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: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -193.620216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.620216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.620216 (E_RNA) where: Base-Base interactions energy: -66.301 where: short stacking energy: -39.106 Base-Backbone interact. energy: -0.937 local terms energy: -126.381753 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: 8.046 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -710.624480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.624480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.624480 (E_RNA) where: Base-Base interactions energy: -468.805 where: short stacking energy: -216.267 Base-Backbone interact. energy: -0.955 local terms energy: -240.864511 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -75.057 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: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -694.267046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.267046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.267046 (E_RNA) where: Base-Base interactions energy: -462.079 where: short stacking energy: -174.431 Base-Backbone interact. energy: -1.471 local terms energy: -230.716838 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -56.990 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -593.990651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990651 (E_RNA) where: Base-Base interactions energy: -379.736 where: short stacking energy: -161.160 Base-Backbone interact. energy: -1.438 local terms energy: -212.816552 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.693 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -578.483547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.483547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.483547 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.427 local terms energy: -197.877186 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -35.363 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -532.661326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.661326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.661326 (E_RNA) where: Base-Base interactions energy: -333.819 where: short stacking energy: -141.797 Base-Backbone interact. energy: -1.807 local terms energy: -197.034990 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -482.339613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.339613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.339613 (E_RNA) where: Base-Base interactions energy: -300.187 where: short stacking energy: -132.301 Base-Backbone interact. energy: -1.030 local terms energy: -181.122590 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -39.138 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -282.658311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.658311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.658311 (E_RNA) where: Base-Base interactions energy: -137.618 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.662 local terms energy: -144.378115 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -10.121 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: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -319.189333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.189333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.189333 (E_RNA) where: Base-Base interactions energy: -160.914 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.201 local terms energy: -158.074447 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -222.984148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.984148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.984148 (E_RNA) where: Base-Base interactions energy: -85.433 where: short stacking energy: -62.469 Base-Backbone interact. energy: -0.842 local terms energy: -136.709164 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -29.124 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -187.291974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.291974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.291974 (E_RNA) where: Base-Base interactions energy: -78.363 where: short stacking energy: -53.500 Base-Backbone interact. energy: -0.432 local terms energy: -108.497027 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: 9.589 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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -699.866047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.866047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.866047 (E_RNA) where: Base-Base interactions energy: -467.875 where: short stacking energy: -191.309 Base-Backbone interact. energy: -0.701 local terms energy: -231.290059 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -57.447 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: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -702.346708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.346708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.346708 (E_RNA) where: Base-Base interactions energy: -453.851 where: short stacking energy: -206.808 Base-Backbone interact. energy: -0.682 local terms energy: -247.814207 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -72.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -605.428529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.428529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428529 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -172.465 Base-Backbone interact. energy: -2.078 local terms energy: -197.614882 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -46.571 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -598.985592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985592 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.977 local terms energy: -218.607431 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -50.464 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: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -539.296425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.296425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296425 (E_RNA) where: Base-Base interactions energy: -345.477 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.812 local terms energy: -193.007927 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -42.284 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -491.372554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.372554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.372554 (E_RNA) where: Base-Base interactions energy: -305.477 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.237 local terms energy: -185.658698 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -34.918 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -300.731859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.731859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.731859 (E_RNA) where: Base-Base interactions energy: -153.315 where: short stacking energy: -72.025 Base-Backbone interact. energy: -1.483 local terms energy: -145.933719 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -7.900 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -270.677580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.677580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.677580 (E_RNA) where: Base-Base interactions energy: -118.776 where: short stacking energy: -69.792 Base-Backbone interact. energy: -0.832 local terms energy: -151.069238 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -0.554 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -193.966835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.966835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.966835 (E_RNA) where: Base-Base interactions energy: -55.796 where: short stacking energy: -46.541 Base-Backbone interact. energy: -2.772 local terms energy: -135.398840 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: 3.610 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: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -177.531546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.531546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531546 (E_RNA) where: Base-Base interactions energy: -57.556 where: short stacking energy: -54.077 Base-Backbone interact. energy: -0.594 local terms energy: -119.381233 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: 3.145 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: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -683.373927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.373927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.373927 (E_RNA) where: Base-Base interactions energy: -458.726 where: short stacking energy: -190.581 Base-Backbone interact. energy: -0.710 local terms energy: -223.938012 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -702.352200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.352200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.352200 (E_RNA) where: Base-Base interactions energy: -459.291 where: short stacking energy: -212.929 Base-Backbone interact. energy: -1.963 local terms energy: -241.097660 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -66.587 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -610.572695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.572695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.572695 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -166.312 Base-Backbone interact. energy: 3.582 local terms energy: -213.421108 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -42.072 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -590.901082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.901082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901082 (E_RNA) where: Base-Base interactions energy: -376.990 where: short stacking energy: -171.398 Base-Backbone interact. energy: 0.352 local terms energy: -214.262601 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -50.482 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: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -519.590048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.590048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.590048 (E_RNA) where: Base-Base interactions energy: -328.871 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.854 local terms energy: -189.865856 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -34.845 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -492.310203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.310203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.310203 (E_RNA) where: Base-Base interactions energy: -312.866 where: short stacking energy: -133.839 Base-Backbone interact. energy: -1.469 local terms energy: -177.975111 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -31.943 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -301.594609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.594609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.594609 (E_RNA) where: Base-Base interactions energy: -151.628 where: short stacking energy: -79.847 Base-Backbone interact. energy: 0.640 local terms energy: -150.607167 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -11.126 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -271.315270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.315270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.315270 (E_RNA) where: Base-Base interactions energy: -121.008 where: short stacking energy: -60.350 Base-Backbone interact. energy: -1.994 local terms energy: -148.313577 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -6.949 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -189.239401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.239401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.239401 (E_RNA) where: Base-Base interactions energy: -57.761 where: short stacking energy: -52.156 Base-Backbone interact. energy: -1.908 local terms energy: -129.571326 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: 8.719 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: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -188.355886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.355886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.355886 (E_RNA) where: Base-Base interactions energy: -62.011 where: short stacking energy: -51.944 Base-Backbone interact. energy: 0.533 local terms energy: -126.877459 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: 5.976 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -723.473940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.473940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.473940 (E_RNA) where: Base-Base interactions energy: -467.135 where: short stacking energy: -204.992 Base-Backbone interact. energy: -1.017 local terms energy: -255.321550 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -683.380807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.380807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.380807 (E_RNA) where: Base-Base interactions energy: -459.461 where: short stacking energy: -181.132 Base-Backbone interact. energy: 0.793 local terms energy: -224.713156 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -58.536 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -619.573762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.573762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.573762 (E_RNA) where: Base-Base interactions energy: -403.346 where: short stacking energy: -159.761 Base-Backbone interact. energy: -1.646 local terms energy: -214.581905 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -48.772 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -607.679636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679636 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.408 local terms energy: -228.806721 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -508.468936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.468936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.468936 (E_RNA) where: Base-Base interactions energy: -315.993 where: short stacking energy: -140.904 Base-Backbone interact. energy: -1.541 local terms energy: -190.934655 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -37.417 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -489.040402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.040402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.040402 (E_RNA) where: Base-Base interactions energy: -299.752 where: short stacking energy: -125.142 Base-Backbone interact. energy: -1.014 local terms energy: -188.274684 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -31.810 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -304.270380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.270380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.270380 (E_RNA) where: Base-Base interactions energy: -146.315 where: short stacking energy: -81.105 Base-Backbone interact. energy: 1.066 local terms energy: -159.021428 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -17.165 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -282.158698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.158698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.158698 (E_RNA) where: Base-Base interactions energy: -130.964 where: short stacking energy: -87.901 Base-Backbone interact. energy: 2.161 local terms energy: -153.355683 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -194.936267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.936267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.936267 (E_RNA) where: Base-Base interactions energy: -53.141 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.555 local terms energy: -141.240129 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -5.845 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: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -253.729982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.729982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.729982 (E_RNA) where: Base-Base interactions energy: -125.512 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.690 local terms energy: -127.527413 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -728.748333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.748333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.748333 (E_RNA) where: Base-Base interactions energy: -464.823 where: short stacking energy: -216.285 Base-Backbone interact. energy: -0.364 local terms energy: -263.560814 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -75.985 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -667.497306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.497306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.497306 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -181.982 Base-Backbone interact. energy: -0.699 local terms energy: -232.016541 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -58.410 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -626.495133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.495133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.495133 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -191.666 Base-Backbone interact. energy: -1.634 local terms energy: -208.729451 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -53.830 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -613.735022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.735022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.735022 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -160.641 Base-Backbone interact. energy: -1.963 local terms energy: -213.578871 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -490.560795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560795 (E_RNA) where: Base-Base interactions energy: -313.982 where: short stacking energy: -112.089 Base-Backbone interact. energy: -1.060 local terms energy: -175.517993 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -31.516 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -471.289862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.289862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.289862 (E_RNA) where: Base-Base interactions energy: -286.741 where: short stacking energy: -123.130 Base-Backbone interact. energy: -1.191 local terms energy: -183.358442 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -32.641 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -321.662107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.662107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.662107 (E_RNA) where: Base-Base interactions energy: -147.611 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.502 local terms energy: -173.548464 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -19.903 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -264.365577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.365577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.365577 (E_RNA) where: Base-Base interactions energy: -129.243 where: short stacking energy: -58.397 Base-Backbone interact. energy: 0.005 local terms energy: -135.128054 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -210.910379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.910379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.910379 (E_RNA) where: Base-Base interactions energy: -81.971 where: short stacking energy: -51.608 Base-Backbone interact. energy: -0.357 local terms energy: -128.582708 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: 3.170 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: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -253.868734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.868734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.868734 (E_RNA) where: Base-Base interactions energy: -135.429 where: short stacking energy: -68.946 Base-Backbone interact. energy: 2.726 local terms energy: -121.165164 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -1.396 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: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -714.225545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.225545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.225545 (E_RNA) where: Base-Base interactions energy: -462.160 where: short stacking energy: -196.275 Base-Backbone interact. energy: -1.027 local terms energy: -251.038448 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -673.206315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.206315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.206315 (E_RNA) where: Base-Base interactions energy: -446.965 where: short stacking energy: -177.953 Base-Backbone interact. energy: -0.731 local terms energy: -225.510386 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -54.793 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: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -632.213694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.213694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.213694 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -157.273 Base-Backbone interact. energy: -1.849 local terms energy: -223.478058 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -54.202 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -604.237471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.237471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237471 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.425 local terms energy: -204.761538 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -54.321 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -500.454581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.454581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.454581 (E_RNA) where: Base-Base interactions energy: -311.309 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.461 local terms energy: -188.684407 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -37.074 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -458.724807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.724807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.724807 (E_RNA) where: Base-Base interactions energy: -271.858 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.356 local terms energy: -186.510926 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -34.890 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -302.508276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.508276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.508276 (E_RNA) where: Base-Base interactions energy: -150.806 where: short stacking energy: -94.236 Base-Backbone interact. energy: -0.990 local terms energy: -150.712064 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -5.664 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: 116 Temperature: 1.250000 Total energy: -220.464748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.464748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.464748 (E_RNA) where: Base-Base interactions energy: -89.211 where: short stacking energy: -44.955 Base-Backbone interact. energy: -1.444 local terms energy: -129.810155 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: 6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -266.635222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.635222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.635222 (E_RNA) where: Base-Base interactions energy: -123.524 where: short stacking energy: -49.423 Base-Backbone interact. energy: 1.316 local terms energy: -144.427756 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: 4.194 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -211.400844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.400844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.400844 (E_RNA) where: Base-Base interactions energy: -91.936 where: short stacking energy: -50.700 Base-Backbone interact. energy: 1.360 local terms energy: -120.824843 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -0.911 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -706.844754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.844754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.844754 (E_RNA) where: Base-Base interactions energy: -459.718 where: short stacking energy: -200.516 Base-Backbone interact. energy: 2.053 local terms energy: -249.180238 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -37.705 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: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -689.649378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.649378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.649378 (E_RNA) where: Base-Base interactions energy: -460.117 where: short stacking energy: -181.725 Base-Backbone interact. energy: -0.111 local terms energy: -229.421406 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -58.888 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: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -631.672497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.672497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.672497 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -188.419 Base-Backbone interact. energy: 1.443 local terms energy: -210.556349 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -57.515 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: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -593.219757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219757 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.406 local terms energy: -216.943695 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -57.255 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -545.397014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.397014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.397014 (E_RNA) where: Base-Base interactions energy: -349.324 where: short stacking energy: -149.407 Base-Backbone interact. energy: -0.640 local terms energy: -195.432965 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -48.312 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -465.261198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.261198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.261198 (E_RNA) where: Base-Base interactions energy: -289.519 where: short stacking energy: -109.564 Base-Backbone interact. energy: -1.287 local terms energy: -174.455031 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -26.554 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -289.307340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.307340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.307340 (E_RNA) where: Base-Base interactions energy: -146.835 where: short stacking energy: -71.907 Base-Backbone interact. energy: 1.687 local terms energy: -144.159868 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -0.466 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -313.227821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.227821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.227821 (E_RNA) where: Base-Base interactions energy: -165.612 where: short stacking energy: -82.127 Base-Backbone interact. energy: 0.052 local terms energy: -147.667787 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -13.503 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: 117 Temperature: 1.300000 Total energy: -229.996349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.996349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.996349 (E_RNA) where: Base-Base interactions energy: -92.768 where: short stacking energy: -54.490 Base-Backbone interact. energy: 0.994 local terms energy: -138.221576 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: 1.815 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -180.831768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.831768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.831768 (E_RNA) where: Base-Base interactions energy: -60.493 where: short stacking energy: -40.495 Base-Backbone interact. energy: -1.447 local terms energy: -118.892260 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: 2.188 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -724.863098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.863098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.863098 (E_RNA) where: Base-Base interactions energy: -481.626 where: short stacking energy: -210.817 Base-Backbone interact. energy: 1.281 local terms energy: -244.518075 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -67.193 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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -670.866217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.866217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.866217 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -169.642 Base-Backbone interact. energy: -1.939 local terms energy: -222.307444 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -46.966 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: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -634.523182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.523182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.523182 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -179.279 Base-Backbone interact. energy: -0.611 local terms energy: -215.659600 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -59.620 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -588.170192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170192 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.788 local terms energy: -197.604809 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.298 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -530.492967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492967 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -149.515 Base-Backbone interact. energy: -1.397 local terms energy: -178.310282 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -37.227 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -434.302836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.302836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.302836 (E_RNA) where: Base-Base interactions energy: -267.645 where: short stacking energy: -110.543 Base-Backbone interact. energy: -1.663 local terms energy: -164.995550 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -25.913 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -312.263525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.263525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.263525 (E_RNA) where: Base-Base interactions energy: -171.317 where: short stacking energy: -81.916 Base-Backbone interact. energy: 2.832 local terms energy: -143.778786 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -267.021647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.021647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.021647 (E_RNA) where: Base-Base interactions energy: -111.034 where: short stacking energy: -65.890 Base-Backbone interact. energy: 2.975 local terms energy: -158.963127 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -2.704 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -214.969910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.969910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.969910 (E_RNA) where: Base-Base interactions energy: -96.354 where: short stacking energy: -47.419 Base-Backbone interact. energy: -1.222 local terms energy: -117.393429 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: 11.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -196.803857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.803857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.803857 (E_RNA) where: Base-Base interactions energy: -69.923 where: short stacking energy: -39.229 Base-Backbone interact. energy: -0.972 local terms energy: -125.909049 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: 8.896 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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -711.629953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.629953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.629953 (E_RNA) where: Base-Base interactions energy: -454.989 where: short stacking energy: -196.535 Base-Backbone interact. energy: -0.252 local terms energy: -256.389103 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -65.808 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -642.554747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.554747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.554747 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -162.685 Base-Backbone interact. energy: -1.114 local terms energy: -219.624707 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -50.024 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -639.539977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.539977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.539977 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -186.728 Base-Backbone interact. energy: -0.841 local terms energy: -206.527515 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -53.500 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -585.297756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297756 (E_RNA) where: Base-Base interactions energy: -370.794 where: short stacking energy: -166.307 Base-Backbone interact. energy: -1.311 local terms energy: -213.193011 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -49.327 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -503.670858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.670858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670858 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -145.009 Base-Backbone interact. energy: 0.705 local terms energy: -186.411290 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -463.650127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.650127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.650127 (E_RNA) where: Base-Base interactions energy: -288.255 where: short stacking energy: -133.519 Base-Backbone interact. energy: -1.331 local terms energy: -174.064857 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -33.171 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -316.780966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.780966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.780966 (E_RNA) where: Base-Base interactions energy: -149.613 where: short stacking energy: -91.469 Base-Backbone interact. energy: -1.495 local terms energy: -165.673157 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -13.889 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -281.284406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.284406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.284406 (E_RNA) where: Base-Base interactions energy: -150.930 where: short stacking energy: -79.731 Base-Backbone interact. energy: -0.108 local terms energy: -130.246401 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -28.561 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -191.502668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.502668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.502668 (E_RNA) where: Base-Base interactions energy: -71.919 where: short stacking energy: -48.836 Base-Backbone interact. energy: -1.031 local terms energy: -118.552735 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: 7.561 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -185.696104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.696104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.696104 (E_RNA) where: Base-Base interactions energy: -59.101 where: short stacking energy: -33.717 Base-Backbone interact. energy: 0.228 local terms energy: -126.823974 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: 10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -721.944264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.944264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.944264 (E_RNA) where: Base-Base interactions energy: -460.682 where: short stacking energy: -212.449 Base-Backbone interact. energy: -0.827 local terms energy: -260.435026 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -78.974 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: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -646.342931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.342931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.342931 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -192.320 Base-Backbone interact. energy: -1.585 local terms energy: -228.886306 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -53.624 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -647.757903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.757903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.757903 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -170.618 Base-Backbone interact. energy: -2.003 local terms energy: -209.341025 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -46.574 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: 120 Temperature: 1.050000 Total energy: -587.272427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.272427 (E_RNA) where: Base-Base interactions energy: -369.237 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.473 local terms energy: -217.561800 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -51.394 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: 120 Temperature: 1.100000 Total energy: -502.458276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.458276 (E_RNA) where: Base-Base interactions energy: -309.130 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.484 local terms energy: -192.843791 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -43.605 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: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -509.848977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.848977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848977 (E_RNA) where: Base-Base interactions energy: -306.428 where: short stacking energy: -146.765 Base-Backbone interact. energy: -1.173 local terms energy: -202.247710 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -45.860 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -303.336677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.336677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336677 (E_RNA) where: Base-Base interactions energy: -151.880 where: short stacking energy: -77.824 Base-Backbone interact. energy: 0.864 local terms energy: -152.320533 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -14.582 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -294.548227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.548227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.548227 (E_RNA) where: Base-Base interactions energy: -154.503 where: short stacking energy: -67.335 Base-Backbone interact. energy: 0.418 local terms energy: -140.463708 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -201.909393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.909393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.909393 (E_RNA) where: Base-Base interactions energy: -69.273 where: short stacking energy: -52.616 Base-Backbone interact. energy: -0.751 local terms energy: -131.885754 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: 1.221 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -202.486139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.486139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.486139 (E_RNA) where: Base-Base interactions energy: -80.428 where: short stacking energy: -50.634 Base-Backbone interact. energy: 1.110 local terms energy: -123.167556 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: 10.482 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -728.258187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.258187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.258187 (E_RNA) where: Base-Base interactions energy: -470.131 where: short stacking energy: -206.774 Base-Backbone interact. energy: 0.576 local terms energy: -258.703397 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -79.188 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -614.882914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.882914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.882914 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -160.426 Base-Backbone interact. energy: -2.059 local terms energy: -223.884596 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -49.025 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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -647.227207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.227207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.227207 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.800 local terms energy: -210.532187 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -45.791 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -592.121862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121862 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -154.258 Base-Backbone interact. energy: 0.218 local terms energy: -215.638331 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -50.189 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: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -475.472977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.472977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.472977 (E_RNA) where: Base-Base interactions energy: -272.911 where: short stacking energy: -127.741 Base-Backbone interact. energy: 1.391 local terms energy: -203.953057 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -41.415 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -496.901817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.901817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.901817 (E_RNA) where: Base-Base interactions energy: -311.890 where: short stacking energy: -136.513 Base-Backbone interact. energy: 0.534 local terms energy: -185.544841 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -43.644 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -311.290864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.290864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.290864 (E_RNA) where: Base-Base interactions energy: -147.131 where: short stacking energy: -87.860 Base-Backbone interact. energy: 3.066 local terms energy: -167.226040 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -16.509 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -284.800189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.800189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.800189 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -83.442 Base-Backbone interact. energy: -0.388 local terms energy: -134.418784 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -14.462 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -195.721638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.721638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.721638 (E_RNA) where: Base-Base interactions energy: -63.264 where: short stacking energy: -56.676 Base-Backbone interact. energy: -1.564 local terms energy: -130.893436 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: 3.474 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -191.446615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.446615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.446615 (E_RNA) where: Base-Base interactions energy: -72.635 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.343 local terms energy: -118.469251 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -716.762611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.762611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.762611 (E_RNA) where: Base-Base interactions energy: -461.200 where: short stacking energy: -219.248 Base-Backbone interact. energy: -1.178 local terms energy: -254.384770 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -77.868 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -613.620783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.620783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620783 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -178.920 Base-Backbone interact. energy: -1.295 local terms energy: -218.192793 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -47.015 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -642.865749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.865749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.865749 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -166.413 Base-Backbone interact. energy: -1.132 local terms energy: -208.592917 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.459 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -561.420455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.420455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420455 (E_RNA) where: Base-Base interactions energy: -360.685 where: short stacking energy: -157.783 Base-Backbone interact. energy: -2.897 local terms energy: -197.839076 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -37.112 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -508.512476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.512476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.512476 (E_RNA) where: Base-Base interactions energy: -312.549 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.233 local terms energy: -195.730493 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -35.744 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -421.856303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.856303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.856303 (E_RNA) where: Base-Base interactions energy: -231.252 where: short stacking energy: -111.132 Base-Backbone interact. energy: -1.074 local terms energy: -189.530299 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -28.953 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: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -296.381589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.381589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.381589 (E_RNA) where: Base-Base interactions energy: -143.936 where: short stacking energy: -73.962 Base-Backbone interact. energy: -2.275 local terms energy: -150.171127 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: 1.947 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: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -287.129504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.129504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.129504 (E_RNA) where: Base-Base interactions energy: -136.720 where: short stacking energy: -90.083 Base-Backbone interact. energy: -0.683 local terms energy: -149.725896 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -11.666 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -198.370648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.370648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.370648 (E_RNA) where: Base-Base interactions energy: -65.593 where: short stacking energy: -56.038 Base-Backbone interact. energy: 1.277 local terms energy: -134.054915 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -3.933 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -186.969627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.969627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.969627 (E_RNA) where: Base-Base interactions energy: -62.829 where: short stacking energy: -41.057 Base-Backbone interact. energy: 0.132 local terms energy: -124.272917 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: 8.548 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -715.703087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.703087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.703087 (E_RNA) where: Base-Base interactions energy: -455.232 where: short stacking energy: -210.100 Base-Backbone interact. energy: 0.973 local terms energy: -261.444981 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -74.390 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: 123 Temperature: 0.950000 Total energy: -665.684599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.684599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.684599 (E_RNA) where: Base-Base interactions energy: -447.309 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.806 local terms energy: -217.570027 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -50.396 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: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -605.401991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.401991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.401991 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -157.750 Base-Backbone interact. energy: -2.761 local terms energy: -217.247154 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -49.814 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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -571.721686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.721686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721686 (E_RNA) where: Base-Base interactions energy: -370.798 where: short stacking energy: -165.805 Base-Backbone interact. energy: -1.811 local terms energy: -199.112948 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -43.075 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -494.150856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.150856 (E_RNA) where: Base-Base interactions energy: -309.997 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.669 local terms energy: -183.484856 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -28.674 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: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -407.214947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.214947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.214947 (E_RNA) where: Base-Base interactions energy: -237.986 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.717 local terms energy: -168.512563 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -291.950409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.950409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950409 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -92.622 Base-Backbone interact. energy: -0.767 local terms energy: -153.209310 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -21.087 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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -282.237718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.237718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.237718 (E_RNA) where: Base-Base interactions energy: -124.664 where: short stacking energy: -67.491 Base-Backbone interact. energy: -1.374 local terms energy: -156.199345 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -6.941 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -192.187739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.187739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.187739 (E_RNA) where: Base-Base interactions energy: -64.465 where: short stacking energy: -55.454 Base-Backbone interact. energy: 0.135 local terms energy: -127.858028 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: 4.695 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -192.643053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.643053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.643053 (E_RNA) where: Base-Base interactions energy: -62.852 where: short stacking energy: -55.412 Base-Backbone interact. energy: -0.953 local terms energy: -128.837744 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -6.634 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: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -717.933638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.933638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.933638 (E_RNA) where: Base-Base interactions energy: -475.946 where: short stacking energy: -216.847 Base-Backbone interact. energy: 0.115 local terms energy: -242.102385 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -73.631 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: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -676.430624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.430624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.430624 (E_RNA) where: Base-Base interactions energy: -471.968 where: short stacking energy: -178.693 Base-Backbone interact. energy: 1.390 local terms energy: -205.852771 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -42.804 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -608.926571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.926571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.926571 (E_RNA) where: Base-Base interactions energy: -395.278 where: short stacking energy: -164.059 Base-Backbone interact. energy: -2.179 local terms energy: -211.470237 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -53.813 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -602.062033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.062033 (E_RNA) where: Base-Base interactions energy: -374.004 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.242 local terms energy: -227.815972 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -59.340 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: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -426.263958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.263958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.263958 (E_RNA) where: Base-Base interactions energy: -251.978 where: short stacking energy: -96.882 Base-Backbone interact. energy: -0.396 local terms energy: -173.889603 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -23.714 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: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -486.055589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.055589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055589 (E_RNA) where: Base-Base interactions energy: -308.625 where: short stacking energy: -134.997 Base-Backbone interact. energy: 0.192 local terms energy: -177.623065 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -32.880 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -322.116031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.116031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.116031 (E_RNA) where: Base-Base interactions energy: -153.892 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.186 local terms energy: -168.038230 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -18.653 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: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -259.333344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.333344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.333344 (E_RNA) where: Base-Base interactions energy: -113.430 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.973 local terms energy: -144.929899 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -11.807 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: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -201.677043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.677043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.677043 (E_RNA) where: Base-Base interactions energy: -65.649 where: short stacking energy: -54.803 Base-Backbone interact. energy: -0.775 local terms energy: -135.253083 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -1.015 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -176.985435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.985435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.985435 (E_RNA) where: Base-Base interactions energy: -56.602 where: short stacking energy: -36.330 Base-Backbone interact. energy: -0.629 local terms energy: -119.754849 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: 7.976 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -720.141101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.141101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.141101 (E_RNA) where: Base-Base interactions energy: -469.879 where: short stacking energy: -204.665 Base-Backbone interact. energy: -1.137 local terms energy: -249.125776 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -68.550 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: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -668.676586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.676586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.676586 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.207 local terms energy: -228.440468 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -50.653 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -614.060112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.060112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.060112 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -168.781 Base-Backbone interact. energy: -1.167 local terms energy: -207.081670 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -56.831 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -610.697318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.697318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697318 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -175.977 Base-Backbone interact. energy: -0.184 local terms energy: -207.985463 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -476.880229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.880229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.880229 (E_RNA) where: Base-Base interactions energy: -294.699 where: short stacking energy: -130.226 Base-Backbone interact. energy: -1.524 local terms energy: -180.656948 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -36.873 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -497.413225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.413225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.413225 (E_RNA) where: Base-Base interactions energy: -316.880 where: short stacking energy: -140.432 Base-Backbone interact. energy: 0.918 local terms energy: -181.450982 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -36.554 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -288.777322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.777322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.777322 (E_RNA) where: Base-Base interactions energy: -137.198 where: short stacking energy: -71.221 Base-Backbone interact. energy: -1.022 local terms energy: -150.556908 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -9.362 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -240.459431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.459431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.459431 (E_RNA) where: Base-Base interactions energy: -114.670 where: short stacking energy: -81.424 Base-Backbone interact. energy: -1.222 local terms energy: -124.566806 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: 7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -246.485634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.485634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.485634 (E_RNA) where: Base-Base interactions energy: -110.674 where: short stacking energy: -68.102 Base-Backbone interact. energy: -3.479 local terms energy: -132.333165 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: 5.624 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -194.016573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.016573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.016573 (E_RNA) where: Base-Base interactions energy: -62.146 where: short stacking energy: -49.663 Base-Backbone interact. energy: -0.640 local terms energy: -131.230543 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -6.313 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: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -728.269252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.269252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.269252 (E_RNA) where: Base-Base interactions energy: -480.381 where: short stacking energy: -217.679 Base-Backbone interact. energy: -0.181 local terms energy: -247.707988 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -77.222 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -679.937630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.937630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.937630 (E_RNA) where: Base-Base interactions energy: -452.163 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.173 local terms energy: -227.602080 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -49.482 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: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -632.476266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.476266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.476266 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -184.976 Base-Backbone interact. energy: 0.658 local terms energy: -223.687696 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -64.832 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -556.884227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884227 (E_RNA) where: Base-Base interactions energy: -348.177 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.699 local terms energy: -208.007584 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -41.362 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -501.655641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.655641 (E_RNA) where: Base-Base interactions energy: -311.560 where: short stacking energy: -131.238 Base-Backbone interact. energy: -1.370 local terms energy: -188.725755 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -32.933 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -417.641864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.641864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.641864 (E_RNA) where: Base-Base interactions energy: -239.995 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.898 local terms energy: -176.749285 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -21.794 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -302.429644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.429644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.429644 (E_RNA) where: Base-Base interactions energy: -143.465 where: short stacking energy: -73.849 Base-Backbone interact. energy: -1.110 local terms energy: -157.854573 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -6.416 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: 126 Temperature: 1.250000 Total energy: -237.320860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.320860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.320860 (E_RNA) where: Base-Base interactions energy: -75.129 where: short stacking energy: -57.186 Base-Backbone interact. energy: -0.364 local terms energy: -161.827411 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -2.268 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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -248.020682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.020682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.020682 (E_RNA) where: Base-Base interactions energy: -114.228 where: short stacking energy: -65.404 Base-Backbone interact. energy: 0.022 local terms energy: -133.815115 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -2.056 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: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -198.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.886579 (E_RNA) where: Base-Base interactions energy: -67.348 where: short stacking energy: -43.676 Base-Backbone interact. energy: -0.617 local terms energy: -130.921861 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -0.658 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -713.205713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.205713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.205713 (E_RNA) where: Base-Base interactions energy: -470.226 where: short stacking energy: -201.247 Base-Backbone interact. energy: -0.690 local terms energy: -242.289387 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -38.118 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: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -663.524933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.524933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.524933 (E_RNA) where: Base-Base interactions energy: -455.855 where: short stacking energy: -175.784 Base-Backbone interact. energy: 3.868 local terms energy: -211.537940 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -33.229 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -611.654259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.654259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.654259 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -180.495 Base-Backbone interact. energy: -0.280 local terms energy: -214.793804 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -34.261 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -575.757093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.757093 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -157.725 Base-Backbone interact. energy: -1.568 local terms energy: -213.411648 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -49.384 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -519.946458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.946458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.946458 (E_RNA) where: Base-Base interactions energy: -323.730 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.459 local terms energy: -195.757953 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -39.866 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -411.897321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.897321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.897321 (E_RNA) where: Base-Base interactions energy: -261.374 where: short stacking energy: -109.190 Base-Backbone interact. energy: 2.423 local terms energy: -152.945901 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -25.662 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -329.232121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232121 (E_RNA) where: Base-Base interactions energy: -170.567 where: short stacking energy: -74.921 Base-Backbone interact. energy: 0.534 local terms energy: -159.198615 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -19.172 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: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -236.049920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.049920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.049920 (E_RNA) where: Base-Base interactions energy: -105.363 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.313 local terms energy: -130.373581 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -9.684 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -190.773620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.773620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.773620 (E_RNA) where: Base-Base interactions energy: -54.098 where: short stacking energy: -45.972 Base-Backbone interact. energy: 0.392 local terms energy: -137.066954 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.270 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -190.890086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.890086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.890086 (E_RNA) where: Base-Base interactions energy: -58.643 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.487 local terms energy: -131.759541 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -13.416 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -722.273214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.273214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.273214 (E_RNA) where: Base-Base interactions energy: -468.815 where: short stacking energy: -205.798 Base-Backbone interact. energy: 2.250 local terms energy: -255.708422 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -649.371262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.371262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.371262 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -169.439 Base-Backbone interact. energy: -1.045 local terms energy: -218.942557 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -45.506 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -626.607262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.607262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.607262 (E_RNA) where: Base-Base interactions energy: -399.004 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.677 local terms energy: -226.926234 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -28.882 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -552.422028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.422028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422028 (E_RNA) where: Base-Base interactions energy: -347.790 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.161 local terms energy: -204.470789 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -40.167 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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -493.159430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.159430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.159430 (E_RNA) where: Base-Base interactions energy: -309.401 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.503 local terms energy: -183.255065 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -35.122 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -420.403303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.403303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.403303 (E_RNA) where: Base-Base interactions energy: -243.967 where: short stacking energy: -105.255 Base-Backbone interact. energy: 2.526 local terms energy: -178.963001 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -19.097 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -340.080165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.080165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.080165 (E_RNA) where: Base-Base interactions energy: -187.150 where: short stacking energy: -83.382 Base-Backbone interact. energy: -2.139 local terms energy: -150.791493 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -1.455 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -201.298691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.298691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.298691 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -48.048 Base-Backbone interact. energy: -0.846 local terms energy: -136.642274 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: 2.353 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -200.439090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.439090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.439090 (E_RNA) where: Base-Base interactions energy: -64.346 where: short stacking energy: -52.792 Base-Backbone interact. energy: -0.477 local terms energy: -135.616616 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -4.500 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -209.751125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.751125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.751125 (E_RNA) where: Base-Base interactions energy: -91.252 where: short stacking energy: -57.374 Base-Backbone interact. energy: -1.005 local terms energy: -117.494232 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -2.821 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -720.478360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.478360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.478360 (E_RNA) where: Base-Base interactions energy: -476.641 where: short stacking energy: -209.736 Base-Backbone interact. energy: -0.412 local terms energy: -243.425804 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -65.790 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: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -656.355624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.355624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.355624 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -172.630 Base-Backbone interact. energy: -1.730 local terms energy: -213.812561 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -45.340 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -631.215005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.215005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.215005 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.615 local terms energy: -235.906262 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -56.697 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -525.129997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.129997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.129997 (E_RNA) where: Base-Base interactions energy: -327.768 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.645 local terms energy: -196.716344 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -45.927 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -501.705016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.705016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.705016 (E_RNA) where: Base-Base interactions energy: -303.260 where: short stacking energy: -135.890 Base-Backbone interact. energy: -1.107 local terms energy: -197.337455 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -376.554410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.554410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.554410 (E_RNA) where: Base-Base interactions energy: -214.641 where: short stacking energy: -111.147 Base-Backbone interact. energy: -1.270 local terms energy: -160.643388 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -318.387164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.387164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.387164 (E_RNA) where: Base-Base interactions energy: -150.421 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.506 local terms energy: -167.459854 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -22.508 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -214.363767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.363767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.363767 (E_RNA) where: Base-Base interactions energy: -79.159 where: short stacking energy: -56.758 Base-Backbone interact. energy: 2.458 local terms energy: -137.662194 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -16.875 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -203.438980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.438980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.438980 (E_RNA) where: Base-Base interactions energy: -64.494 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.684 local terms energy: -138.261784 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: 0.015 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -220.226536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.226536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.226536 (E_RNA) where: Base-Base interactions energy: -90.287 where: short stacking energy: -42.779 Base-Backbone interact. energy: -1.496 local terms energy: -128.443295 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: 5.535 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -723.100346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.100346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.100346 (E_RNA) where: Base-Base interactions energy: -463.556 where: short stacking energy: -199.537 Base-Backbone interact. energy: -0.385 local terms energy: -259.159911 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -70.496 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -650.246269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.246269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.246269 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -178.627 Base-Backbone interact. energy: -1.376 local terms energy: -218.768867 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -620.532982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.532982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.532982 (E_RNA) where: Base-Base interactions energy: -398.050 where: short stacking energy: -167.356 Base-Backbone interact. energy: -1.418 local terms energy: -221.064575 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -56.993 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -524.647693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.647693 (E_RNA) where: Base-Base interactions energy: -321.131 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.574 local terms energy: -202.942914 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -40.029 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -520.084067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.084067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.084067 (E_RNA) where: Base-Base interactions energy: -320.447 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.763 local terms energy: -198.873171 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -41.434 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: 130 Temperature: 1.150000 Total energy: -354.621294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.621294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.621294 (E_RNA) where: Base-Base interactions energy: -210.112 where: short stacking energy: -94.184 Base-Backbone interact. energy: 2.859 local terms energy: -147.368631 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -20.850 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: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -385.843120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.843120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.843120 (E_RNA) where: Base-Base interactions energy: -208.258 where: short stacking energy: -104.365 Base-Backbone interact. energy: 0.721 local terms energy: -178.305794 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -32.136 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: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -244.465943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.465943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.465943 (E_RNA) where: Base-Base interactions energy: -99.113 where: short stacking energy: -62.004 Base-Backbone interact. energy: -1.488 local terms energy: -143.864724 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -5.394 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: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -221.978876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.978876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.978876 (E_RNA) where: Base-Base interactions energy: -64.328 where: short stacking energy: -57.286 Base-Backbone interact. energy: -1.073 local terms energy: -156.577740 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: 1.473 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -170.096965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.096965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.096965 (E_RNA) where: Base-Base interactions energy: -49.014 where: short stacking energy: -45.556 Base-Backbone interact. energy: 1.890 local terms energy: -122.973288 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: 5.511 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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -735.066351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.066351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.066351 (E_RNA) where: Base-Base interactions energy: -476.809 where: short stacking energy: -216.581 Base-Backbone interact. energy: 2.213 local terms energy: -260.470343 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -30.441 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -646.345272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.345272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.345272 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.844 local terms energy: -233.897249 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -52.072 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -639.255757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.255757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.255757 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -184.391 Base-Backbone interact. energy: 0.806 local terms energy: -225.020585 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -63.797 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -558.556389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.556389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556389 (E_RNA) where: Base-Base interactions energy: -347.638 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.753 local terms energy: -210.165846 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -38.752 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -521.971935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.971935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.971935 (E_RNA) where: Base-Base interactions energy: -324.784 where: short stacking energy: -139.203 Base-Backbone interact. energy: -1.069 local terms energy: -196.118842 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -38.548 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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -391.797194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.797194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.797194 (E_RNA) where: Base-Base interactions energy: -220.140 where: short stacking energy: -77.394 Base-Backbone interact. energy: 0.968 local terms energy: -172.626134 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -310.083523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.083523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.083523 (E_RNA) where: Base-Base interactions energy: -151.329 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.666 local terms energy: -158.088557 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -24.901 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -213.314024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.314024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.314024 (E_RNA) where: Base-Base interactions energy: -67.161 where: short stacking energy: -42.174 Base-Backbone interact. energy: -1.458 local terms energy: -144.695131 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -1.269 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -242.934899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.934899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.934899 (E_RNA) where: Base-Base interactions energy: -106.194 where: short stacking energy: -60.626 Base-Backbone interact. energy: 2.363 local terms energy: -139.104833 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -1.023 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -189.321689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.321689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.321689 (E_RNA) where: Base-Base interactions energy: -51.672 where: short stacking energy: -45.785 Base-Backbone interact. energy: 2.021 local terms energy: -139.669991 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -3.726 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -724.509900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.509900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.509900 (E_RNA) where: Base-Base interactions energy: -470.917 where: short stacking energy: -218.455 Base-Backbone interact. energy: -0.751 local terms energy: -252.841656 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -75.232 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: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -647.766964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.766964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.766964 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -184.004 Base-Backbone interact. energy: -1.084 local terms energy: -221.520070 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -629.531072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.531072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.531072 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -171.026 Base-Backbone interact. energy: 0.936 local terms energy: -212.268738 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -562.443686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443686 (E_RNA) where: Base-Base interactions energy: -359.800 where: short stacking energy: -150.077 Base-Backbone interact. energy: -1.178 local terms energy: -201.465542 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -42.856 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: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -534.303669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.303669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.303669 (E_RNA) where: Base-Base interactions energy: -331.936 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.281 local terms energy: -202.085840 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -42.336 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -391.627223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.627223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.627223 (E_RNA) where: Base-Base interactions energy: -217.137 where: short stacking energy: -114.109 Base-Backbone interact. energy: 0.217 local terms energy: -174.707046 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -25.862 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -268.879056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.879056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.879056 (E_RNA) where: Base-Base interactions energy: -112.708 where: short stacking energy: -72.903 Base-Backbone interact. energy: 2.043 local terms energy: -158.213810 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -6.717 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -263.679385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.679385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.679385 (E_RNA) where: Base-Base interactions energy: -113.557 where: short stacking energy: -66.730 Base-Backbone interact. energy: -0.277 local terms energy: -149.845359 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -5.775 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -312.294172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.294172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.294172 (E_RNA) where: Base-Base interactions energy: -178.054 where: short stacking energy: -78.235 Base-Backbone interact. energy: 0.425 local terms energy: -134.664917 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -177.563378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.563378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.563378 (E_RNA) where: Base-Base interactions energy: -53.755 where: short stacking energy: -40.875 Base-Backbone interact. energy: -0.540 local terms energy: -123.268110 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -1.923 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -724.097532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.097532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.097532 (E_RNA) where: Base-Base interactions energy: -463.916 where: short stacking energy: -222.605 Base-Backbone interact. energy: -0.680 local terms energy: -259.501615 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -73.742 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -636.418011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.418011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.418011 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -176.695 Base-Backbone interact. energy: -0.054 local terms energy: -220.111334 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -51.828 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: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -631.304484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.304484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.304484 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -176.532 Base-Backbone interact. energy: -1.224 local terms energy: -225.662176 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -48.254 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -551.190035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.190035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.190035 (E_RNA) where: Base-Base interactions energy: -330.541 where: short stacking energy: -152.726 Base-Backbone interact. energy: -1.279 local terms energy: -219.370602 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -48.533 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -537.835101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.835101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.835101 (E_RNA) where: Base-Base interactions energy: -336.110 where: short stacking energy: -139.775 Base-Backbone interact. energy: 0.549 local terms energy: -202.274387 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -39.926 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: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -415.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.632073 (E_RNA) where: Base-Base interactions energy: -235.259 where: short stacking energy: -98.275 Base-Backbone interact. energy: 0.107 local terms energy: -180.479787 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -25.902 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -336.701832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.701832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.701832 (E_RNA) where: Base-Base interactions energy: -178.774 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.814 local terms energy: -157.113325 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -9.659 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -348.407124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.407124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.407124 (E_RNA) where: Base-Base interactions energy: -209.686 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.457 local terms energy: -138.263849 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -200.938433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.938433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.938433 (E_RNA) where: Base-Base interactions energy: -55.622 where: short stacking energy: -49.965 Base-Backbone interact. energy: 0.037 local terms energy: -145.353702 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: 6.597 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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -174.172529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.172529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.172529 (E_RNA) where: Base-Base interactions energy: -60.215 where: short stacking energy: -42.580 Base-Backbone interact. energy: 2.449 local terms energy: -116.406847 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: 5.072 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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -733.689328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.689328 (E_RNA) where: Base-Base interactions energy: -473.465 where: short stacking energy: -219.786 Base-Backbone interact. energy: -0.416 local terms energy: -259.808987 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -74.758 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: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -642.184903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.184903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.184903 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -182.692 Base-Backbone interact. energy: -0.888 local terms energy: -216.335063 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -59.089 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -641.109149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.109149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.109149 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.773 local terms energy: -230.623645 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -55.511 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -533.086081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.086081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.086081 (E_RNA) where: Base-Base interactions energy: -331.880 where: short stacking energy: -161.324 Base-Backbone interact. energy: -1.678 local terms energy: -199.528010 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -44.939 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -526.280069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.280069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280069 (E_RNA) where: Base-Base interactions energy: -344.413 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.604 local terms energy: -181.262201 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -37.339 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: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -425.016350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.016350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.016350 (E_RNA) where: Base-Base interactions energy: -256.698 where: short stacking energy: -115.162 Base-Backbone interact. energy: -1.013 local terms energy: -167.305321 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -24.294 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -340.671756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.671756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.671756 (E_RNA) where: Base-Base interactions energy: -189.555 where: short stacking energy: -81.076 Base-Backbone interact. energy: 3.764 local terms energy: -154.881427 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -3.851 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -366.758806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.758806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.758806 (E_RNA) where: Base-Base interactions energy: -220.153 where: short stacking energy: -94.914 Base-Backbone interact. energy: -1.059 local terms energy: -145.547563 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -18.043 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -199.390442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.390442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.390442 (E_RNA) where: Base-Base interactions energy: -69.718 where: short stacking energy: -46.002 Base-Backbone interact. energy: 0.207 local terms energy: -129.879501 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -4.556 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -180.034476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.034476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.034476 (E_RNA) where: Base-Base interactions energy: -49.798 where: short stacking energy: -40.192 Base-Backbone interact. energy: -0.502 local terms energy: -129.734029 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.131 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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -741.702889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.702889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.702889 (E_RNA) where: Base-Base interactions energy: -490.736 where: short stacking energy: -204.679 Base-Backbone interact. energy: -0.865 local terms energy: -250.102644 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -69.967 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -648.070341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.070341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.070341 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -182.778 Base-Backbone interact. energy: -0.592 local terms energy: -229.207442 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -50.657 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: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -640.942525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.942525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.942525 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -188.970 Base-Backbone interact. energy: 1.670 local terms energy: -223.579735 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -60.302 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -563.617839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617839 (E_RNA) where: Base-Base interactions energy: -373.332 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.217 local terms energy: -190.068995 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -525.725385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.725385 (E_RNA) where: Base-Base interactions energy: -327.132 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.830 local terms energy: -197.764296 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -40.234 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -425.671107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.671107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.671107 (E_RNA) where: Base-Base interactions energy: -260.902 where: short stacking energy: -117.071 Base-Backbone interact. energy: 0.252 local terms energy: -165.021026 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -28.650 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -387.163618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.163618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.163618 (E_RNA) where: Base-Base interactions energy: -221.257 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.614 local terms energy: -165.293030 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -19.842 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -341.791507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.791507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791507 (E_RNA) where: Base-Base interactions energy: -186.615 where: short stacking energy: -84.826 Base-Backbone interact. energy: -1.596 local terms energy: -153.580043 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -31.842 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: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -201.468034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.468034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.468034 (E_RNA) where: Base-Base interactions energy: -61.836 where: short stacking energy: -46.774 Base-Backbone interact. energy: -0.624 local terms energy: -139.008024 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -3.616 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -189.555102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.555102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.555102 (E_RNA) where: Base-Base interactions energy: -75.386 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.824 local terms energy: -113.345324 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -4.852 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -730.434325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.434325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.434325 (E_RNA) where: Base-Base interactions energy: -486.370 where: short stacking energy: -224.350 Base-Backbone interact. energy: -0.540 local terms energy: -243.524606 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -76.321 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -636.018282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.018282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.018282 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -175.624 Base-Backbone interact. energy: -2.995 local terms energy: -221.086425 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -50.158 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -642.837748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.837748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.837748 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -184.626 Base-Backbone interact. energy: -1.291 local terms energy: -217.982277 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -58.765 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -543.033726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.033726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.033726 (E_RNA) where: Base-Base interactions energy: -349.042 where: short stacking energy: -159.888 Base-Backbone interact. energy: 0.569 local terms energy: -194.560718 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -35.803 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -566.173013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.173013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173013 (E_RNA) where: Base-Base interactions energy: -367.669 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.964 local terms energy: -197.540102 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -47.471 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -403.801495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.801495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.801495 (E_RNA) where: Base-Base interactions energy: -234.560 where: short stacking energy: -96.442 Base-Backbone interact. energy: 2.441 local terms energy: -171.681853 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -403.904888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.904888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.904888 (E_RNA) where: Base-Base interactions energy: -247.894 where: short stacking energy: -101.823 Base-Backbone interact. energy: -1.018 local terms energy: -154.992408 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -21.730 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -394.519541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.519541 (E_RNA) where: Base-Base interactions energy: -235.443 where: short stacking energy: -97.114 Base-Backbone interact. energy: -0.402 local terms energy: -158.674559 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -20.372 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -214.233742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.233742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.233742 (E_RNA) where: Base-Base interactions energy: -76.660 where: short stacking energy: -56.555 Base-Backbone interact. energy: 1.198 local terms energy: -138.771713 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -20.168 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -185.520956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.520956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.520956 (E_RNA) where: Base-Base interactions energy: -67.110 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.699 local terms energy: -117.711891 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: 0.640 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -731.085353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.085353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.085353 (E_RNA) where: Base-Base interactions energy: -471.267 where: short stacking energy: -207.618 Base-Backbone interact. energy: 0.707 local terms energy: -260.524850 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -75.501 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: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -644.111800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.111800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.111800 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -172.704 Base-Backbone interact. energy: -2.068 local terms energy: -235.224577 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -58.319 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: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -629.739125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.739125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.739125 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.821 local terms energy: -225.439503 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -56.811 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: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -551.631381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631381 (E_RNA) where: Base-Base interactions energy: -338.727 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.664 local terms energy: -212.240395 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -46.173 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: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -484.761776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.761776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.761776 (E_RNA) where: Base-Base interactions energy: -290.711 where: short stacking energy: -124.634 Base-Backbone interact. energy: -1.550 local terms energy: -192.500353 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -35.125 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -366.690957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.690957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.690957 (E_RNA) where: Base-Base interactions energy: -205.112 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.534 local terms energy: -161.045433 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -16.434 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: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -372.854291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.854291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.854291 (E_RNA) where: Base-Base interactions energy: -218.796 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.997 local terms energy: -153.061286 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -28.192 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: 137 Temperature: 1.250000 Total energy: -381.358109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.358109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.358109 (E_RNA) where: Base-Base interactions energy: -226.130 where: short stacking energy: -107.196 Base-Backbone interact. energy: -1.210 local terms energy: -154.017734 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -21.333 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -201.893879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.893879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.893879 (E_RNA) where: Base-Base interactions energy: -60.784 where: short stacking energy: -41.216 Base-Backbone interact. energy: -1.348 local terms energy: -139.762488 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -27.886 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -187.781804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.781804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.781804 (E_RNA) where: Base-Base interactions energy: -47.065 where: short stacking energy: -45.369 Base-Backbone interact. energy: -0.632 local terms energy: -140.084963 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: 3.209 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -731.142170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.142170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.142170 (E_RNA) where: Base-Base interactions energy: -463.155 where: short stacking energy: -212.092 Base-Backbone interact. energy: -0.454 local terms energy: -267.533162 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -76.252 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: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -648.871889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.871889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.871889 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -176.511 Base-Backbone interact. energy: -0.004 local terms energy: -226.569893 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -67.255 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -617.974536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.974536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.974536 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.808 local terms energy: -209.931113 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -41.987 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -545.461580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.461580 (E_RNA) where: Base-Base interactions energy: -354.577 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.482 local terms energy: -190.402338 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -44.714 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -486.859979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.859979 (E_RNA) where: Base-Base interactions energy: -297.221 where: short stacking energy: -140.173 Base-Backbone interact. energy: -1.013 local terms energy: -188.625597 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -38.792 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -370.470367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.470367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.470367 (E_RNA) where: Base-Base interactions energy: -217.478 where: short stacking energy: -107.112 Base-Backbone interact. energy: -1.827 local terms energy: -151.166161 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -18.954 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: 138 Temperature: 1.200000 Total energy: -410.075848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.075848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.075848 (E_RNA) where: Base-Base interactions energy: -229.459 where: short stacking energy: -101.792 Base-Backbone interact. energy: -2.018 local terms energy: -178.598970 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -25.567 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -316.230339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.230339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.230339 (E_RNA) where: Base-Base interactions energy: -161.315 where: short stacking energy: -90.097 Base-Backbone interact. energy: 0.940 local terms energy: -155.854753 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -20.470 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -197.029706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.029706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.029706 (E_RNA) where: Base-Base interactions energy: -55.524 where: short stacking energy: -43.245 Base-Backbone interact. energy: -1.229 local terms energy: -140.277132 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: 2.592 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -194.255690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.255690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.255690 (E_RNA) where: Base-Base interactions energy: -84.226 where: short stacking energy: -53.022 Base-Backbone interact. energy: -0.713 local terms energy: -109.317239 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -0.920 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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -720.764775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.764775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.764775 (E_RNA) where: Base-Base interactions energy: -484.967 where: short stacking energy: -216.853 Base-Backbone interact. energy: -0.585 local terms energy: -235.213378 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -69.724 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -640.310272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.310272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.310272 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -171.653 Base-Backbone interact. energy: 0.141 local terms energy: -218.891978 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -54.982 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: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -621.627511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.627511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.627511 (E_RNA) where: Base-Base interactions energy: -403.026 where: short stacking energy: -180.428 Base-Backbone interact. energy: -1.721 local terms energy: -216.880532 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -53.874 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -568.497576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.497576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497576 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -164.944 Base-Backbone interact. energy: -1.772 local terms energy: -218.948447 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -53.798 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -513.143420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.143420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.143420 (E_RNA) where: Base-Base interactions energy: -334.382 where: short stacking energy: -134.911 Base-Backbone interact. energy: -1.291 local terms energy: -177.470531 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -32.481 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: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -389.655836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.655836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655836 (E_RNA) where: Base-Base interactions energy: -225.862 where: short stacking energy: -112.042 Base-Backbone interact. energy: -0.288 local terms energy: -163.506543 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -35.535 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -344.951021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.951021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.951021 (E_RNA) where: Base-Base interactions energy: -191.548 where: short stacking energy: -84.187 Base-Backbone interact. energy: 0.459 local terms energy: -153.862731 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -2.214 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -286.834417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.834417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.834417 (E_RNA) where: Base-Base interactions energy: -143.663 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.509 local terms energy: -142.661794 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -7.925 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -196.266188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.266188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.266188 (E_RNA) where: Base-Base interactions energy: -74.012 where: short stacking energy: -47.830 Base-Backbone interact. energy: -1.026 local terms energy: -121.229126 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: 4.613 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -169.273088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.273088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.273088 (E_RNA) where: Base-Base interactions energy: -42.129 where: short stacking energy: -41.615 Base-Backbone interact. energy: 0.715 local terms energy: -127.859610 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: 10.511 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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -737.487143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.487143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.487143 (E_RNA) where: Base-Base interactions energy: -481.327 where: short stacking energy: -218.354 Base-Backbone interact. energy: 1.094 local terms energy: -257.254155 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -74.784 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -663.120936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.120936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.120936 (E_RNA) where: Base-Base interactions energy: -445.237 where: short stacking energy: -194.984 Base-Backbone interact. energy: -2.243 local terms energy: -215.641455 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -620.988039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.988039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.988039 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -177.413 Base-Backbone interact. energy: -0.232 local terms energy: -219.315608 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -583.472961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.472961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.472961 (E_RNA) where: Base-Base interactions energy: -379.265 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.300 local terms energy: -203.908154 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -59.602 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -503.783872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.783872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.783872 (E_RNA) where: Base-Base interactions energy: -314.728 where: short stacking energy: -155.647 Base-Backbone interact. energy: 0.161 local terms energy: -189.216379 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -40.954 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -409.479992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.479992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.479992 (E_RNA) where: Base-Base interactions energy: -228.444 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.143 local terms energy: -180.893219 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -28.957 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -332.777979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.777979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.777979 (E_RNA) where: Base-Base interactions energy: -175.992 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.354 local terms energy: -156.432715 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -9.722 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: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -268.833938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.833938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.833938 (E_RNA) where: Base-Base interactions energy: -139.971 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.698 local terms energy: -128.165569 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: 1.278 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -201.941244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.941244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.941244 (E_RNA) where: Base-Base interactions energy: -68.142 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.590 local terms energy: -133.209590 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -4.923 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -195.491843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.491843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.491843 (E_RNA) where: Base-Base interactions energy: -73.080 where: short stacking energy: -63.591 Base-Backbone interact. energy: -0.720 local terms energy: -121.692201 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -3.994 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -747.099913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.099913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.099913 (E_RNA) where: Base-Base interactions energy: -489.143 where: short stacking energy: -218.231 Base-Backbone interact. energy: 0.547 local terms energy: -258.503477 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -78.335 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -652.468930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.468930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.468930 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -180.173 Base-Backbone interact. energy: -0.888 local terms energy: -229.327258 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -61.282 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -628.692258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.692258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.692258 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -188.153 Base-Backbone interact. energy: -1.084 local terms energy: -209.269794 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -54.332 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -589.274659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.274659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274659 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.501 local terms energy: -216.264907 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -53.582 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -500.932866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.932866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.932866 (E_RNA) where: Base-Base interactions energy: -306.938 where: short stacking energy: -134.396 Base-Backbone interact. energy: -1.010 local terms energy: -192.984308 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -34.439 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -468.845611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.845611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.845611 (E_RNA) where: Base-Base interactions energy: -299.113 where: short stacking energy: -119.954 Base-Backbone interact. energy: 1.026 local terms energy: -170.758765 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -26.422 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: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -348.204895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.204895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.204895 (E_RNA) where: Base-Base interactions energy: -177.597 where: short stacking energy: -101.513 Base-Backbone interact. energy: 0.317 local terms energy: -170.924465 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -19.089 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -214.977128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.977128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.977128 (E_RNA) where: Base-Base interactions energy: -90.070 where: short stacking energy: -53.305 Base-Backbone interact. energy: -0.933 local terms energy: -123.974448 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: 7.034 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -192.233565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.233565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.233565 (E_RNA) where: Base-Base interactions energy: -76.325 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.014 local terms energy: -115.894542 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -9.473 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -183.385001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.385001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.385001 (E_RNA) where: Base-Base interactions energy: -66.483 where: short stacking energy: -55.262 Base-Backbone interact. energy: 0.002 local terms energy: -116.904021 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -2.237 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -747.329041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.329041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.329041 (E_RNA) where: Base-Base interactions energy: -493.373 where: short stacking energy: -230.979 Base-Backbone interact. energy: -0.393 local terms energy: -253.562601 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -75.372 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: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -657.856919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.856919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.856919 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -181.672 Base-Backbone interact. energy: -0.600 local terms energy: -224.565805 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -53.182 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -621.921194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.921194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.921194 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -169.341 Base-Backbone interact. energy: 0.376 local terms energy: -217.909435 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -55.752 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -581.522654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522654 (E_RNA) where: Base-Base interactions energy: -369.214 where: short stacking energy: -142.304 Base-Backbone interact. energy: -0.991 local terms energy: -211.317523 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -37.159 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: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -514.706070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.706070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.706070 (E_RNA) where: Base-Base interactions energy: -327.729 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.654 local terms energy: -186.322878 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -462.118932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.118932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.118932 (E_RNA) where: Base-Base interactions energy: -287.883 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.948 local terms energy: -173.288486 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -36.545 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -329.703900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.703900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.703900 (E_RNA) where: Base-Base interactions energy: -174.744 where: short stacking energy: -74.635 Base-Backbone interact. energy: -1.657 local terms energy: -153.303229 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -12.340 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -227.681456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.681456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.681456 (E_RNA) where: Base-Base interactions energy: -84.706 where: short stacking energy: -53.227 Base-Backbone interact. energy: -1.669 local terms energy: -141.305783 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -22.306 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: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -185.924093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.924093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.924093 (E_RNA) where: Base-Base interactions energy: -53.675 where: short stacking energy: -43.169 Base-Backbone interact. energy: -0.451 local terms energy: -131.798567 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: 0.609 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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -188.114990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.114990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.114990 (E_RNA) where: Base-Base interactions energy: -55.764 where: short stacking energy: -48.313 Base-Backbone interact. energy: -0.472 local terms energy: -131.879126 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -0.011 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -726.691939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.691939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.691939 (E_RNA) where: Base-Base interactions energy: -475.841 where: short stacking energy: -214.334 Base-Backbone interact. energy: -0.494 local terms energy: -250.357261 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -74.740 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -652.097031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.097031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.097031 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -181.012 Base-Backbone interact. energy: 0.389 local terms energy: -221.077600 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -54.196 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -606.029283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.029283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029283 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -171.312 Base-Backbone interact. energy: -1.068 local terms energy: -208.179794 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -49.395 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: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -563.176672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176672 (E_RNA) where: Base-Base interactions energy: -349.491 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.939 local terms energy: -212.746920 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -51.617 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -481.784083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.784083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.784083 (E_RNA) where: Base-Base interactions energy: -291.503 where: short stacking energy: -122.336 Base-Backbone interact. energy: -1.110 local terms energy: -189.171271 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_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: 143 Temperature: 1.150000 Total energy: -528.519703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.519703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519703 (E_RNA) where: Base-Base interactions energy: -335.935 where: short stacking energy: -140.490 Base-Backbone interact. energy: -2.572 local terms energy: -190.012202 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -40.476 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: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -320.479795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.479795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.479795 (E_RNA) where: Base-Base interactions energy: -163.107 where: short stacking energy: -85.442 Base-Backbone interact. energy: 1.136 local terms energy: -158.508617 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -5.605 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: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -217.601398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.601398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.601398 (E_RNA) where: Base-Base interactions energy: -84.795 where: short stacking energy: -53.658 Base-Backbone interact. energy: 0.373 local terms energy: -133.179357 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: 1.928 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -194.477621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.477621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.477621 (E_RNA) where: Base-Base interactions energy: -58.884 where: short stacking energy: -44.558 Base-Backbone interact. energy: -1.961 local terms energy: -133.632504 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: 6.145 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: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -188.215771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.215771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.215771 (E_RNA) where: Base-Base interactions energy: -52.656 where: short stacking energy: -44.162 Base-Backbone interact. energy: -0.857 local terms energy: -134.703177 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -15.776 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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -737.918167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.918167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.918167 (E_RNA) where: Base-Base interactions energy: -482.909 where: short stacking energy: -217.130 Base-Backbone interact. energy: -0.436 local terms energy: -254.572726 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -71.508 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -646.074350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.074350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.074350 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -178.114 Base-Backbone interact. energy: -0.447 local terms energy: -226.588576 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -60.328 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: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -607.591090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.591090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.591090 (E_RNA) where: Base-Base interactions energy: -401.698 where: short stacking energy: -157.895 Base-Backbone interact. energy: -1.139 local terms energy: -204.754872 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -47.179 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: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -567.099267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099267 (E_RNA) where: Base-Base interactions energy: -359.841 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.349 local terms energy: -206.909353 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -48.610 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -554.648436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.648436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.648436 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.692 local terms energy: -192.261704 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -46.792 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -479.363761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.363761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.363761 (E_RNA) where: Base-Base interactions energy: -280.441 where: short stacking energy: -136.017 Base-Backbone interact. energy: -2.272 local terms energy: -196.651128 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -33.335 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -292.642928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.642928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.642928 (E_RNA) where: Base-Base interactions energy: -130.993 where: short stacking energy: -73.313 Base-Backbone interact. energy: -1.444 local terms energy: -160.205398 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -6.992 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: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -224.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.681003 (E_RNA) where: Base-Base interactions energy: -111.119 where: short stacking energy: -59.251 Base-Backbone interact. energy: 2.105 local terms energy: -115.667221 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: 9.977 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -193.936466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.936466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.936466 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -48.494 Base-Backbone interact. energy: -1.054 local terms energy: -122.665405 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: 5.372 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -185.984126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.984126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.984126 (E_RNA) where: Base-Base interactions energy: -63.391 where: short stacking energy: -39.276 Base-Backbone interact. energy: -0.142 local terms energy: -122.451748 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -19.548 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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -749.802250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.802250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.802250 (E_RNA) where: Base-Base interactions energy: -501.019 where: short stacking energy: -222.926 Base-Backbone interact. energy: -0.874 local terms energy: -247.909424 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -643.397561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.397561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.397561 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -178.181 Base-Backbone interact. energy: -0.271 local terms energy: -214.800641 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -54.279 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -669.322674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.322674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.322674 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -191.119 Base-Backbone interact. energy: 0.381 local terms energy: -231.126733 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -61.571 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: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -566.458961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458961 (E_RNA) where: Base-Base interactions energy: -366.466 where: short stacking energy: -141.429 Base-Backbone interact. energy: 0.209 local terms energy: -200.202041 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -42.579 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -553.095829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.095829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.095829 (E_RNA) where: Base-Base interactions energy: -330.736 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.526 local terms energy: -221.833394 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -42.460 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: 145 Temperature: 1.150000 Total energy: -452.393504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.393504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.393504 (E_RNA) where: Base-Base interactions energy: -297.962 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.407 local terms energy: -154.024987 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -24.206 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -325.050858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.050858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.050858 (E_RNA) where: Base-Base interactions energy: -183.137 where: short stacking energy: -84.354 Base-Backbone interact. energy: -1.128 local terms energy: -140.785768 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -10.829 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -201.858049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.858049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.858049 (E_RNA) where: Base-Base interactions energy: -61.223 where: short stacking energy: -51.831 Base-Backbone interact. energy: 1.331 local terms energy: -141.966081 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -3.297 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: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -193.190895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.190895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.190895 (E_RNA) where: Base-Base interactions energy: -66.175 where: short stacking energy: -35.467 Base-Backbone interact. energy: 3.226 local terms energy: -130.241377 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: 10.612 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: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -187.240871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.240871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.240871 (E_RNA) where: Base-Base interactions energy: -57.696 where: short stacking energy: -39.226 Base-Backbone interact. energy: -0.536 local terms energy: -129.008407 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: 8.048 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -740.367470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.367470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.367470 (E_RNA) where: Base-Base interactions energy: -492.889 where: short stacking energy: -208.817 Base-Backbone interact. energy: -0.422 local terms energy: -247.056255 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -73.046 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -629.518812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.518812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.518812 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -171.068 Base-Backbone interact. energy: 0.335 local terms energy: -225.636760 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -48.728 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -647.239753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.239753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.239753 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -187.641 Base-Backbone interact. energy: 0.093 local terms energy: -211.214702 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -62.136 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -556.758995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.758995 (E_RNA) where: Base-Base interactions energy: -349.371 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.910 local terms energy: -206.478709 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -40.519 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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -560.077404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077404 (E_RNA) where: Base-Base interactions energy: -349.045 where: short stacking energy: -161.888 Base-Backbone interact. energy: 0.854 local terms energy: -211.886188 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.467 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -444.762524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.762524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.762524 (E_RNA) where: Base-Base interactions energy: -254.425 where: short stacking energy: -125.102 Base-Backbone interact. energy: 0.775 local terms energy: -191.111797 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -33.624 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: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -324.890269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.890269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.890269 (E_RNA) where: Base-Base interactions energy: -168.829 where: short stacking energy: -121.176 Base-Backbone interact. energy: -0.008 local terms energy: -156.054064 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -32.418 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: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -208.859033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.859033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.859033 (E_RNA) where: Base-Base interactions energy: -65.815 where: short stacking energy: -55.993 Base-Backbone interact. energy: -0.979 local terms energy: -142.065005 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -0.552 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -206.230497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.230497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.230497 (E_RNA) where: Base-Base interactions energy: -64.806 where: short stacking energy: -42.291 Base-Backbone interact. energy: -1.408 local terms energy: -140.017132 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -1.068 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -182.718683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.718683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.718683 (E_RNA) where: Base-Base interactions energy: -56.958 where: short stacking energy: -50.008 Base-Backbone interact. energy: 0.928 local terms energy: -126.688330 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: 8.097 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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -744.577432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.577432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.577432 (E_RNA) where: Base-Base interactions energy: -496.631 where: short stacking energy: -212.037 Base-Backbone interact. energy: -0.884 local terms energy: -247.062635 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -73.238 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -628.940819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.940819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.940819 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.539 local terms energy: -210.179872 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -54.087 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: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -613.156701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.156701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.156701 (E_RNA) where: Base-Base interactions energy: -400.366 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.237 local terms energy: -212.554091 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -49.001 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: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -596.600727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.600727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600727 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -163.038 Base-Backbone interact. energy: 0.157 local terms energy: -200.143070 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -44.720 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -554.754457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.754457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.754457 (E_RNA) where: Base-Base interactions energy: -355.012 where: short stacking energy: -143.293 Base-Backbone interact. energy: -0.980 local terms energy: -198.762127 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -39.156 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -449.591468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.591468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.591468 (E_RNA) where: Base-Base interactions energy: -260.270 where: short stacking energy: -114.362 Base-Backbone interact. energy: -0.020 local terms energy: -189.301288 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -33.048 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -347.891748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.891748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.891748 (E_RNA) where: Base-Base interactions energy: -185.750 where: short stacking energy: -89.983 Base-Backbone interact. energy: 1.131 local terms energy: -163.272521 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -24.662 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: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -229.774760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.774760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.774760 (E_RNA) where: Base-Base interactions energy: -89.053 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.136 local terms energy: -140.586147 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -2.254 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -193.242610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.242610 (E_RNA) where: Base-Base interactions energy: -60.092 where: short stacking energy: -43.759 Base-Backbone interact. energy: -1.040 local terms energy: -132.109978 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: 0.340 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -173.265433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.265433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.265433 (E_RNA) where: Base-Base interactions energy: -50.694 where: short stacking energy: -36.149 Base-Backbone interact. energy: 4.003 local terms energy: -126.574762 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: 7.178 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -738.378696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.378696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.378696 (E_RNA) where: Base-Base interactions energy: -508.543 where: short stacking energy: -222.951 Base-Backbone interact. energy: 0.466 local terms energy: -230.301552 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -71.778 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -645.845663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.845663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.845663 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -164.877 Base-Backbone interact. energy: -1.575 local terms energy: -212.671230 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -48.282 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: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -625.297813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.297813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.297813 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -179.342 Base-Backbone interact. energy: -0.379 local terms energy: -216.931939 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -55.194 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: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -623.915976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.915976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.915976 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.304 local terms energy: -230.630470 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -49.843 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -541.927310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.927310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.927310 (E_RNA) where: Base-Base interactions energy: -352.293 where: short stacking energy: -140.815 Base-Backbone interact. energy: -1.115 local terms energy: -188.519442 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -40.736 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -471.096319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.096319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.096319 (E_RNA) where: Base-Base interactions energy: -270.641 where: short stacking energy: -136.873 Base-Backbone interact. energy: -2.925 local terms energy: -197.529797 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -41.521 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -321.474895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.474895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.474895 (E_RNA) where: Base-Base interactions energy: -164.402 where: short stacking energy: -81.762 Base-Backbone interact. energy: -2.360 local terms energy: -154.712522 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -13.562 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -221.417816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.417816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.417816 (E_RNA) where: Base-Base interactions energy: -91.310 where: short stacking energy: -46.869 Base-Backbone interact. energy: -2.055 local terms energy: -128.053330 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: 9.184 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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -195.223065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.223065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.223065 (E_RNA) where: Base-Base interactions energy: -60.754 where: short stacking energy: -59.301 Base-Backbone interact. energy: -0.402 local terms energy: -134.066812 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: 4.384 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -177.378803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.378803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.378803 (E_RNA) where: Base-Base interactions energy: -47.853 where: short stacking energy: -29.252 Base-Backbone interact. energy: -1.444 local terms energy: -128.081358 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: 9.665 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -746.490114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.490114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.490114 (E_RNA) where: Base-Base interactions energy: -494.914 where: short stacking energy: -213.859 Base-Backbone interact. energy: 1.078 local terms energy: -252.654604 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -74.508 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -645.248271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.248271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.248271 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -193.571 Base-Backbone interact. energy: 3.732 local terms energy: -223.113268 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -49.943 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: 149 Temperature: 1.000000 Total energy: -636.922471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.922471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.922471 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -181.135 Base-Backbone interact. energy: -0.562 local terms energy: -226.763525 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -57.560 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -608.889510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.889510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889510 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -181.510 Base-Backbone interact. energy: -2.108 local terms energy: -203.068977 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -54.462 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -563.647983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647983 (E_RNA) where: Base-Base interactions energy: -356.563 where: short stacking energy: -146.934 Base-Backbone interact. energy: 0.498 local terms energy: -207.582898 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -40.878 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: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -448.628522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.628522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.628522 (E_RNA) where: Base-Base interactions energy: -262.314 where: short stacking energy: -126.920 Base-Backbone interact. energy: -0.367 local terms energy: -185.947772 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -38.788 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -310.730756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.730756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.730756 (E_RNA) where: Base-Base interactions energy: -159.348 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.885 local terms energy: -150.497970 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -16.730 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: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -200.367205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.367205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.367205 (E_RNA) where: Base-Base interactions energy: -72.853 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.265 local terms energy: -127.249345 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -27.080 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -226.606968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.606968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.606968 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -64.137 Base-Backbone interact. energy: -2.091 local terms energy: -149.146544 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: 0.377 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: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -181.096388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.096388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.096388 (E_RNA) where: Base-Base interactions energy: -50.934 where: short stacking energy: -47.613 Base-Backbone interact. energy: -1.500 local terms energy: -128.662918 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -3.644 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -735.712812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.712812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.712812 (E_RNA) where: Base-Base interactions energy: -487.812 where: short stacking energy: -211.437 Base-Backbone interact. energy: -0.372 local terms energy: -247.528679 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -643.790943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.790943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.790943 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.468 local terms energy: -216.692190 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -46.522 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: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -640.725663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.725663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.725663 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -181.518 Base-Backbone interact. energy: -0.096 local terms energy: -232.234159 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -59.846 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: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -607.735103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735103 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -151.289 Base-Backbone interact. energy: 1.526 local terms energy: -213.494279 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -40.002 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -539.383920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.383920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.383920 (E_RNA) where: Base-Base interactions energy: -356.576 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.271 local terms energy: -182.537222 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -40.179 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -445.565445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.565445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.565445 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -116.248 Base-Backbone interact. energy: -1.101 local terms energy: -188.822923 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -33.665 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -277.941461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.941461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.941461 (E_RNA) where: Base-Base interactions energy: -139.809 where: short stacking energy: -67.381 Base-Backbone interact. energy: -0.829 local terms energy: -137.303880 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -4.551 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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -215.054662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.054662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.054662 (E_RNA) where: Base-Base interactions energy: -70.999 where: short stacking energy: -66.875 Base-Backbone interact. energy: -0.403 local terms energy: -143.652644 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -9.509 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -207.860867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.860867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.860867 (E_RNA) where: Base-Base interactions energy: -80.641 where: short stacking energy: -42.582 Base-Backbone interact. energy: -1.241 local terms energy: -125.978696 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: 11.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -190.844727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.844727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.844727 (E_RNA) where: Base-Base interactions energy: -59.032 where: short stacking energy: -56.855 Base-Backbone interact. energy: 0.661 local terms energy: -132.473860 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -5.884 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -727.568032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.568032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.568032 (E_RNA) where: Base-Base interactions energy: -485.113 where: short stacking energy: -216.542 Base-Backbone interact. energy: -0.821 local terms energy: -241.634314 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -74.284 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -652.142546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.142546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.142546 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -186.115 Base-Backbone interact. energy: -0.124 local terms energy: -229.109585 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -57.586 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: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -620.631193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.631193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.631193 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.948 local terms energy: -221.880809 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -45.330 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -589.186277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186277 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.513 local terms energy: -185.426950 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -51.576 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -579.138657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.138657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.138657 (E_RNA) where: Base-Base interactions energy: -355.005 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.263 local terms energy: -223.869978 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -63.275 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: 151 Temperature: 1.150000 Total energy: -446.969442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.969442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.969442 (E_RNA) where: Base-Base interactions energy: -266.656 where: short stacking energy: -122.931 Base-Backbone interact. energy: -0.026 local terms energy: -180.287697 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -36.210 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -287.530091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.530091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.530091 (E_RNA) where: Base-Base interactions energy: -133.650 where: short stacking energy: -81.731 Base-Backbone interact. energy: -0.757 local terms energy: -153.123414 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -10.286 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -218.166033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.166033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.166033 (E_RNA) where: Base-Base interactions energy: -92.496 where: short stacking energy: -71.932 Base-Backbone interact. energy: 1.242 local terms energy: -126.911207 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -10.539 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: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -209.619779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.619779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.619779 (E_RNA) where: Base-Base interactions energy: -72.164 where: short stacking energy: -60.371 Base-Backbone interact. energy: -0.137 local terms energy: -137.318813 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -172.092967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.092967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.092967 (E_RNA) where: Base-Base interactions energy: -64.802 where: short stacking energy: -45.272 Base-Backbone interact. energy: 1.118 local terms energy: -108.408879 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: 16.946 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -728.619649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.619649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.619649 (E_RNA) where: Base-Base interactions energy: -482.596 where: short stacking energy: -210.902 Base-Backbone interact. energy: -1.060 local terms energy: -244.962877 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -70.725 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -661.558997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.558997 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -204.611 Base-Backbone interact. energy: -0.424 local terms energy: -223.940299 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -64.923 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: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -610.644746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.644746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.644746 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -174.738 Base-Backbone interact. energy: 5.665 local terms energy: -228.801181 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -54.035 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -590.493214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.493214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493214 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -168.962 Base-Backbone interact. energy: -1.656 local terms energy: -201.586129 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -43.624 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -547.612509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.612509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612509 (E_RNA) where: Base-Base interactions energy: -362.842 where: short stacking energy: -165.669 Base-Backbone interact. energy: -2.153 local terms energy: -182.617892 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -476.508202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.508202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.508202 (E_RNA) where: Base-Base interactions energy: -278.097 where: short stacking energy: -127.371 Base-Backbone interact. energy: -1.376 local terms energy: -197.034417 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -33.759 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -272.169903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.169903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.169903 (E_RNA) where: Base-Base interactions energy: -131.141 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.108 local terms energy: -140.921138 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: 3.381 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: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -205.099014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.099014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.099014 (E_RNA) where: Base-Base interactions energy: -74.086 where: short stacking energy: -74.086 Base-Backbone interact. energy: 1.091 local terms energy: -132.104526 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -10.010 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -181.564371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.564371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.564371 (E_RNA) where: Base-Base interactions energy: -63.315 where: short stacking energy: -59.745 Base-Backbone interact. energy: 0.559 local terms energy: -118.808042 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: 6.122 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -175.635137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.635137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.635137 (E_RNA) where: Base-Base interactions energy: -58.715 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.082 local terms energy: -116.838052 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 14.141 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -720.354137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.354137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.354137 (E_RNA) where: Base-Base interactions energy: -454.849 where: short stacking energy: -208.607 Base-Backbone interact. energy: -0.415 local terms energy: -265.090059 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -646.802903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.802903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.802903 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -188.449 Base-Backbone interact. energy: 1.718 local terms energy: -216.007883 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -58.520 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -602.872515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.872515 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.434 local terms energy: -204.712859 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -610.719225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.719225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.719225 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -170.301 Base-Backbone interact. energy: -1.906 local terms energy: -201.164995 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -50.141 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -555.841419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841419 (E_RNA) where: Base-Base interactions energy: -371.804 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.600 local terms energy: -183.437569 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.295 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -462.153020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.153020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.153020 (E_RNA) where: Base-Base interactions energy: -286.343 where: short stacking energy: -113.199 Base-Backbone interact. energy: -1.758 local terms energy: -174.052536 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -26.846 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: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -315.455954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.455954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.455954 (E_RNA) where: Base-Base interactions energy: -152.931 where: short stacking energy: -77.396 Base-Backbone interact. energy: -1.329 local terms energy: -161.195093 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -14.968 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -197.804830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.804830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.804830 (E_RNA) where: Base-Base interactions energy: -58.073 where: short stacking energy: -49.917 Base-Backbone interact. energy: 1.029 local terms energy: -140.760954 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: 1.878 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -188.821815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.821815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.821815 (E_RNA) where: Base-Base interactions energy: -61.816 where: short stacking energy: -38.268 Base-Backbone interact. energy: -0.644 local terms energy: -126.362015 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: 1.370 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: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -194.286045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.286045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.286045 (E_RNA) where: Base-Base interactions energy: -83.523 where: short stacking energy: -47.676 Base-Backbone interact. energy: -0.703 local terms energy: -110.059417 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: 9.035 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -742.258536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.258536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.258536 (E_RNA) where: Base-Base interactions energy: -487.521 where: short stacking energy: -224.635 Base-Backbone interact. energy: -0.385 local terms energy: -254.351853 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -74.915 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: 154 Temperature: 0.950000 Total energy: -634.171134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.171134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.171134 (E_RNA) where: Base-Base interactions energy: -415.814 where: short stacking energy: -179.653 Base-Backbone interact. energy: -0.148 local terms energy: -218.208757 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -53.921 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -599.979341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.979341 (E_RNA) where: Base-Base interactions energy: -393.050 where: short stacking energy: -162.503 Base-Backbone interact. energy: -1.046 local terms energy: -205.882647 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -44.839 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: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -597.435820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435820 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.227 local terms energy: -218.174434 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -56.047 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -568.492406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492406 (E_RNA) where: Base-Base interactions energy: -371.081 where: short stacking energy: -145.113 Base-Backbone interact. energy: -2.346 local terms energy: -195.065194 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.156 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -451.798270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.798270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.798270 (E_RNA) where: Base-Base interactions energy: -272.410 where: short stacking energy: -138.654 Base-Backbone interact. energy: 0.304 local terms energy: -179.691785 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -34.725 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -313.990763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.990763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.990763 (E_RNA) where: Base-Base interactions energy: -165.512 where: short stacking energy: -87.484 Base-Backbone interact. energy: 6.184 local terms energy: -154.663137 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -16.859 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -200.386836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.386836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.386836 (E_RNA) where: Base-Base interactions energy: -65.591 where: short stacking energy: -32.673 Base-Backbone interact. energy: -0.883 local terms energy: -133.913727 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: 4.328 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -212.267089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.267089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.267089 (E_RNA) where: Base-Base interactions energy: -80.096 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.824 local terms energy: -131.347772 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -15.954 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: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -188.450299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.450299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.450299 (E_RNA) where: Base-Base interactions energy: -59.343 where: short stacking energy: -52.509 Base-Backbone interact. energy: 2.625 local terms energy: -131.732220 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.463 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -727.560654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.560654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.560654 (E_RNA) where: Base-Base interactions energy: -464.125 where: short stacking energy: -202.680 Base-Backbone interact. energy: -0.711 local terms energy: -262.724197 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -71.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -652.519001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.519001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.519001 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -193.901 Base-Backbone interact. energy: -0.686 local terms energy: -232.406981 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -54.368 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -603.731001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.731001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.731001 (E_RNA) where: Base-Base interactions energy: -394.228 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.098 local terms energy: -209.404766 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -54.873 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -566.139046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.139046 (E_RNA) where: Base-Base interactions energy: -357.996 where: short stacking energy: -156.484 Base-Backbone interact. energy: -1.056 local terms energy: -207.086986 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -47.130 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -536.601766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.601766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601766 (E_RNA) where: Base-Base interactions energy: -333.503 where: short stacking energy: -141.607 Base-Backbone interact. energy: 0.992 local terms energy: -204.090562 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -45.096 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -444.065580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.065580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.065580 (E_RNA) where: Base-Base interactions energy: -261.023 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.007 local terms energy: -183.035900 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -32.638 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: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -333.627621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.627621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.627621 (E_RNA) where: Base-Base interactions energy: -191.722 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.442 local terms energy: -141.463439 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -24.551 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -223.729790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.729790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.729790 (E_RNA) where: Base-Base interactions energy: -86.896 where: short stacking energy: -56.967 Base-Backbone interact. energy: 0.849 local terms energy: -137.682619 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -0.961 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -213.897411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.897411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.897411 (E_RNA) where: Base-Base interactions energy: -76.781 where: short stacking energy: -55.150 Base-Backbone interact. energy: -1.100 local terms energy: -136.016811 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: 13.833 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -182.779001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.779001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.779001 (E_RNA) where: Base-Base interactions energy: -54.544 where: short stacking energy: -47.656 Base-Backbone interact. energy: -1.196 local terms energy: -127.038753 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -0.062 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -715.743715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.743715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.743715 (E_RNA) where: Base-Base interactions energy: -471.994 where: short stacking energy: -214.244 Base-Backbone interact. energy: -0.041 local terms energy: -243.709393 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -71.266 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -685.261733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.261733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.261733 (E_RNA) where: Base-Base interactions energy: -449.009 where: short stacking energy: -192.048 Base-Backbone interact. energy: -1.836 local terms energy: -234.416738 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -61.682 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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -612.805324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.805324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.805324 (E_RNA) where: Base-Base interactions energy: -386.965 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.278 local terms energy: -225.562983 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -54.928 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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -591.069808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.069808 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.665 local terms energy: -209.100128 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -54.700 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: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -567.696662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.696662 (E_RNA) where: Base-Base interactions energy: -368.259 where: short stacking energy: -169.588 Base-Backbone interact. energy: 0.703 local terms energy: -200.141537 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -47.759 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: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -487.063222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.063222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.063222 (E_RNA) where: Base-Base interactions energy: -292.708 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.674 local terms energy: -193.681040 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -45.108 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -355.175539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.175539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.175539 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -95.315 Base-Backbone interact. energy: 0.626 local terms energy: -166.353769 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -26.119 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -209.699336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.699336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.699336 (E_RNA) where: Base-Base interactions energy: -63.804 where: short stacking energy: -43.227 Base-Backbone interact. energy: 1.114 local terms energy: -147.008562 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: 5.855 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -195.400290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.400290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.400290 (E_RNA) where: Base-Base interactions energy: -65.252 where: short stacking energy: -45.110 Base-Backbone interact. energy: 0.632 local terms energy: -130.780205 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: 1.307 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: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -243.510339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.510339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.510339 (E_RNA) where: Base-Base interactions energy: -116.867 where: short stacking energy: -46.186 Base-Backbone interact. energy: -0.052 local terms energy: -126.590642 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: 4.422 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -728.402096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.402096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.402096 (E_RNA) where: Base-Base interactions energy: -487.393 where: short stacking energy: -218.038 Base-Backbone interact. energy: -0.663 local terms energy: -240.346259 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -71.713 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: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -656.793868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.793868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.793868 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -179.516 Base-Backbone interact. energy: -0.575 local terms energy: -226.726800 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -56.365 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -596.780746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780746 (E_RNA) where: Base-Base interactions energy: -369.876 where: short stacking energy: -157.969 Base-Backbone interact. energy: -1.086 local terms energy: -225.819115 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -47.521 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: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -587.598707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.598707 (E_RNA) where: Base-Base interactions energy: -391.945 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.093 local terms energy: -195.560447 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -25.103 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: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -585.281285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.281285 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -174.774 Base-Backbone interact. energy: -1.148 local terms energy: -193.618711 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -51.449 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: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -471.300232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.300232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.300232 (E_RNA) where: Base-Base interactions energy: -293.843 where: short stacking energy: -141.550 Base-Backbone interact. energy: -1.139 local terms energy: -176.318626 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -36.789 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -336.028889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.028889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.028889 (E_RNA) where: Base-Base interactions energy: -184.483 where: short stacking energy: -84.452 Base-Backbone interact. energy: 1.436 local terms energy: -152.982765 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -14.828 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -217.206439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.206439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.206439 (E_RNA) where: Base-Base interactions energy: -76.049 where: short stacking energy: -45.476 Base-Backbone interact. energy: -1.666 local terms energy: -139.491089 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -0.690 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -231.084063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.084063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.084063 (E_RNA) where: Base-Base interactions energy: -83.731 where: short stacking energy: -76.050 Base-Backbone interact. energy: -1.137 local terms energy: -146.216147 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -6.590 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: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -231.445003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.445003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.445003 (E_RNA) where: Base-Base interactions energy: -122.277 where: short stacking energy: -75.510 Base-Backbone interact. energy: -1.580 local terms energy: -107.588237 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -2.961 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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -725.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.794502 (E_RNA) where: Base-Base interactions energy: -477.319 where: short stacking energy: -214.447 Base-Backbone interact. energy: -0.861 local terms energy: -247.614449 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -71.185 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -655.890393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.890393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.890393 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -191.922 Base-Backbone interact. energy: -0.289 local terms energy: -228.186189 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -59.160 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: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -597.440664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.440664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.440664 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -159.691 Base-Backbone interact. energy: -2.922 local terms energy: -215.708708 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -40.983 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: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -594.161724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161724 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.565 local terms energy: -201.764118 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -28.928 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: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -468.933783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.933783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.933783 (E_RNA) where: Base-Base interactions energy: -270.212 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.918 local terms energy: -197.804197 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -35.929 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -535.227513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.227513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.227513 (E_RNA) where: Base-Base interactions energy: -340.904 where: short stacking energy: -146.891 Base-Backbone interact. energy: 0.872 local terms energy: -195.195480 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -48.433 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -331.879432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.879432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.879432 (E_RNA) where: Base-Base interactions energy: -185.245 where: short stacking energy: -90.297 Base-Backbone interact. energy: 1.363 local terms energy: -147.997360 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -10.217 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -233.022755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.022755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.022755 (E_RNA) where: Base-Base interactions energy: -85.247 where: short stacking energy: -58.009 Base-Backbone interact. energy: 2.851 local terms energy: -150.626594 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -3.571 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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -261.344224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.344224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.344224 (E_RNA) where: Base-Base interactions energy: -105.923 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.959 local terms energy: -154.461970 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -10.097 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: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -190.165793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.165793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.165793 (E_RNA) where: Base-Base interactions energy: -49.595 where: short stacking energy: -34.424 Base-Backbone interact. energy: 1.601 local terms energy: -142.172127 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -26.051 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: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -747.855737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.855737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.855737 (E_RNA) where: Base-Base interactions energy: -496.240 where: short stacking energy: -220.895 Base-Backbone interact. energy: -0.868 local terms energy: -250.747765 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -77.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -663.881100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.881100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.881100 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -188.116 Base-Backbone interact. energy: 0.148 local terms energy: -242.582909 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -62.043 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -591.501290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.501290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501290 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -151.224 Base-Backbone interact. energy: -1.460 local terms energy: -213.533053 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -51.110 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -591.411189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411189 (E_RNA) where: Base-Base interactions energy: -373.737 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.190 local terms energy: -217.484532 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -57.092 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -467.041998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.041998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.041998 (E_RNA) where: Base-Base interactions energy: -276.003 where: short stacking energy: -137.123 Base-Backbone interact. energy: -0.483 local terms energy: -190.555535 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -34.465 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: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -490.391140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.391140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.391140 (E_RNA) where: Base-Base interactions energy: -304.731 where: short stacking energy: -131.817 Base-Backbone interact. energy: 0.961 local terms energy: -186.620699 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -32.511 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -333.236831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.236831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.236831 (E_RNA) where: Base-Base interactions energy: -170.434 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.322 local terms energy: -162.480354 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -13.552 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -268.986892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.986892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.986892 (E_RNA) where: Base-Base interactions energy: -132.189 where: short stacking energy: -87.299 Base-Backbone interact. energy: 0.326 local terms energy: -137.123476 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -7.052 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: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -200.872958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.872958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.872958 (E_RNA) where: Base-Base interactions energy: -73.387 where: short stacking energy: -42.771 Base-Backbone interact. energy: 1.009 local terms energy: -128.494936 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: 12.875 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -191.717904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.717904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.717904 (E_RNA) where: Base-Base interactions energy: -48.603 where: short stacking energy: -43.592 Base-Backbone interact. energy: -0.755 local terms energy: -142.359089 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -23.570 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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -733.546007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.546007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.546007 (E_RNA) where: Base-Base interactions energy: -489.063 where: short stacking energy: -213.042 Base-Backbone interact. energy: -0.932 local terms energy: -243.550752 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -73.575 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -649.536521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.536521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.536521 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -193.631 Base-Backbone interact. energy: 0.990 local terms energy: -221.520440 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -51.377 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -600.080074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.080074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.080074 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.460 local terms energy: -213.882387 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -54.141 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -584.003310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.003310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.003310 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.538 local terms energy: -199.938046 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -36.784 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -532.026559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.026559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.026559 (E_RNA) where: Base-Base interactions energy: -339.323 where: short stacking energy: -138.490 Base-Backbone interact. energy: -0.733 local terms energy: -191.971248 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -40.427 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -433.531106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.531106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.531106 (E_RNA) where: Base-Base interactions energy: -254.870 where: short stacking energy: -121.258 Base-Backbone interact. energy: 0.945 local terms energy: -179.606292 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -23.635 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -268.979232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.979232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.979232 (E_RNA) where: Base-Base interactions energy: -125.884 where: short stacking energy: -70.269 Base-Backbone interact. energy: -1.644 local terms energy: -141.451770 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -7.621 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -339.021571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.021571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.021571 (E_RNA) where: Base-Base interactions energy: -180.547 where: short stacking energy: -72.541 Base-Backbone interact. energy: -0.062 local terms energy: -158.412872 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -5.529 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -197.836628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.836628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.836628 (E_RNA) where: Base-Base interactions energy: -61.846 where: short stacking energy: -59.549 Base-Backbone interact. energy: 3.706 local terms energy: -139.697065 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: 0.470 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -177.051998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.051998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.051998 (E_RNA) where: Base-Base interactions energy: -44.406 where: short stacking energy: -42.572 Base-Backbone interact. energy: -1.323 local terms energy: -131.323285 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: 0.875 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -745.778842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.778842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.778842 (E_RNA) where: Base-Base interactions energy: -504.378 where: short stacking energy: -216.553 Base-Backbone interact. energy: -1.030 local terms energy: -240.370051 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -67.275 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: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -644.058979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.058979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.058979 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -186.763 Base-Backbone interact. energy: -0.902 local terms energy: -220.873122 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -53.778 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -624.140511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.140511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.140511 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -178.949 Base-Backbone interact. energy: 0.419 local terms energy: -213.311813 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -58.570 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -561.892676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.892676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.892676 (E_RNA) where: Base-Base interactions energy: -352.873 where: short stacking energy: -162.573 Base-Backbone interact. energy: 0.295 local terms energy: -209.313993 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -44.264 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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -550.788980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.788980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788980 (E_RNA) where: Base-Base interactions energy: -362.942 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.291 local terms energy: -187.555366 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -37.097 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -386.119897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.119897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.119897 (E_RNA) where: Base-Base interactions energy: -211.925 where: short stacking energy: -99.402 Base-Backbone interact. energy: -0.042 local terms energy: -174.152093 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -18.593 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -297.147864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.147864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.147864 (E_RNA) where: Base-Base interactions energy: -147.821 where: short stacking energy: -86.474 Base-Backbone interact. energy: -1.047 local terms energy: -148.280164 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -24.713 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -294.175886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.175886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.175886 (E_RNA) where: Base-Base interactions energy: -155.612 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.203 local terms energy: -138.361448 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -10.038 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -207.723425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.723425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.723425 (E_RNA) where: Base-Base interactions energy: -80.203 where: short stacking energy: -48.649 Base-Backbone interact. energy: 1.706 local terms energy: -129.226232 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -17.459 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: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -190.768526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.768526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.768526 (E_RNA) where: Base-Base interactions energy: -65.601 where: short stacking energy: -40.590 Base-Backbone interact. energy: -2.198 local terms energy: -122.969559 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: 2.598 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -750.705263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.705263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.705263 (E_RNA) where: Base-Base interactions energy: -503.447 where: short stacking energy: -215.800 Base-Backbone interact. energy: -0.080 local terms energy: -247.178172 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -72.289 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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -629.461204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.461204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.461204 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -174.619 Base-Backbone interact. energy: -0.321 local terms energy: -217.962669 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -55.169 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -618.769331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.769331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.769331 (E_RNA) where: Base-Base interactions energy: -394.783 where: short stacking energy: -185.460 Base-Backbone interact. energy: -0.469 local terms energy: -223.516885 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -59.668 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: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -581.667704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.667704 (E_RNA) where: Base-Base interactions energy: -369.342 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.827 local terms energy: -211.498256 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -52.156 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -561.646611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.646611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646611 (E_RNA) where: Base-Base interactions energy: -354.163 where: short stacking energy: -139.862 Base-Backbone interact. energy: -2.784 local terms energy: -204.699890 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.510 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -378.745419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.745419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.745419 (E_RNA) where: Base-Base interactions energy: -194.103 where: short stacking energy: -115.117 Base-Backbone interact. energy: -0.876 local terms energy: -183.766943 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -34.411 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -292.022507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.022507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.022507 (E_RNA) where: Base-Base interactions energy: -163.252 where: short stacking energy: -82.802 Base-Backbone interact. energy: 0.445 local terms energy: -129.215823 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -8.677 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -282.726797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.726797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.726797 (E_RNA) where: Base-Base interactions energy: -137.045 where: short stacking energy: -76.833 Base-Backbone interact. energy: -3.001 local terms energy: -142.680705 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -9.228 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -195.180474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.180474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.180474 (E_RNA) where: Base-Base interactions energy: -60.281 where: short stacking energy: -39.308 Base-Backbone interact. energy: -0.082 local terms energy: -134.817764 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -1.266 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -178.807730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.807730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.807730 (E_RNA) where: Base-Base interactions energy: -73.271 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.297 local terms energy: -105.239922 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: 17.682 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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -749.444246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.444246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.444246 (E_RNA) where: Base-Base interactions energy: -499.714 where: short stacking energy: -221.463 Base-Backbone interact. energy: -0.989 local terms energy: -248.741203 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -72.991 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: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -651.086513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.086513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.086513 (E_RNA) where: Base-Base interactions energy: -408.991 where: short stacking energy: -186.651 Base-Backbone interact. energy: -0.356 local terms energy: -241.739499 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -61.717 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -624.924333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.924333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.924333 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -179.733 Base-Backbone interact. energy: -0.290 local terms energy: -226.316446 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -29.695 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -572.639061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639061 (E_RNA) where: Base-Base interactions energy: -354.508 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.056 local terms energy: -218.075002 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -55.516 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: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -540.120700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.120700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.120700 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -133.566 Base-Backbone interact. energy: -1.127 local terms energy: -190.721820 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -29.244 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -389.718480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.718480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.718480 (E_RNA) where: Base-Base interactions energy: -212.594 where: short stacking energy: -108.011 Base-Backbone interact. energy: -0.871 local terms energy: -176.253465 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -337.269053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.269053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.269053 (E_RNA) where: Base-Base interactions energy: -167.229 where: short stacking energy: -100.837 Base-Backbone interact. energy: -0.534 local terms energy: -169.505861 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -30.129 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -255.063733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.063733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.063733 (E_RNA) where: Base-Base interactions energy: -116.661 where: short stacking energy: -57.130 Base-Backbone interact. energy: -1.075 local terms energy: -137.328344 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: 3.486 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -192.106474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.106474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.106474 (E_RNA) where: Base-Base interactions energy: -48.491 where: short stacking energy: -41.670 Base-Backbone interact. energy: -0.444 local terms energy: -143.171516 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: 0.593 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: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -191.745952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.745952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.745952 (E_RNA) where: Base-Base interactions energy: -75.092 where: short stacking energy: -47.316 Base-Backbone interact. energy: 3.045 local terms energy: -119.698520 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: 1.635 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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -746.024484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.024484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.024484 (E_RNA) where: Base-Base interactions energy: -492.531 where: short stacking energy: -215.173 Base-Backbone interact. energy: -0.619 local terms energy: -252.874440 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -71.239 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: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -636.570135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.570135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.570135 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -201.724 Base-Backbone interact. energy: 0.147 local terms energy: -227.619195 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -68.113 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: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -632.330281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.330281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.330281 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -181.194 Base-Backbone interact. energy: -1.332 local terms energy: -218.654814 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -592.038349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038349 (E_RNA) where: Base-Base interactions energy: -384.926 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.508 local terms energy: -206.604369 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -47.558 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -535.037204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.037204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.037204 (E_RNA) where: Base-Base interactions energy: -343.924 where: short stacking energy: -128.253 Base-Backbone interact. energy: 3.215 local terms energy: -194.327663 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -35.359 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -406.679305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.679305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.679305 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -130.893 Base-Backbone interact. energy: -2.523 local terms energy: -173.098872 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -28.709 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -275.598411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.598411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.598411 (E_RNA) where: Base-Base interactions energy: -132.052 where: short stacking energy: -88.472 Base-Backbone interact. energy: -0.289 local terms energy: -143.257604 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -10.895 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: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -272.241987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.241987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.241987 (E_RNA) where: Base-Base interactions energy: -123.661 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.960 local terms energy: -147.620973 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -3.320 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -211.231822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.231822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231822 (E_RNA) where: Base-Base interactions energy: -77.435 where: short stacking energy: -69.042 Base-Backbone interact. energy: 0.894 local terms energy: -134.691242 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -5.951 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -209.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.195649 (E_RNA) where: Base-Base interactions energy: -87.889 where: short stacking energy: -64.616 Base-Backbone interact. energy: 3.097 local terms energy: -124.403427 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: 5.676 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -748.746133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.746133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.746133 (E_RNA) where: Base-Base interactions energy: -494.621 where: short stacking energy: -216.714 Base-Backbone interact. energy: -0.630 local terms energy: -253.495627 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -71.032 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -622.997813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.997813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.997813 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -187.348 Base-Backbone interact. energy: -0.405 local terms energy: -232.227981 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -63.782 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -633.869854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.869854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.869854 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -185.089 Base-Backbone interact. energy: -0.891 local terms energy: -239.951281 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -61.582 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -634.238625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.238625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.238625 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.955 local terms energy: -231.426429 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -60.947 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -526.498036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498036 (E_RNA) where: Base-Base interactions energy: -339.520 where: short stacking energy: -139.132 Base-Backbone interact. energy: -1.715 local terms energy: -185.262448 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -37.748 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -408.238654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.238654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.238654 (E_RNA) where: Base-Base interactions energy: -243.932 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.225 local terms energy: -164.082149 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -30.488 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -362.519902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.519902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.519902 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -92.409 Base-Backbone interact. energy: -1.429 local terms energy: -154.939637 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -11.081 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -215.008622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.008622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.008622 (E_RNA) where: Base-Base interactions energy: -85.065 where: short stacking energy: -55.761 Base-Backbone interact. energy: -1.668 local terms energy: -128.275545 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: 2.261 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -256.252952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.252952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.252952 (E_RNA) where: Base-Base interactions energy: -116.160 where: short stacking energy: -70.686 Base-Backbone interact. energy: 1.467 local terms energy: -141.559926 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -15.601 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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -194.141168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.141168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.141168 (E_RNA) where: Base-Base interactions energy: -46.267 where: short stacking energy: -41.054 Base-Backbone interact. energy: -0.257 local terms energy: -147.617644 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -1.939 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -743.710270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.710270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.710270 (E_RNA) where: Base-Base interactions energy: -502.665 where: short stacking energy: -209.643 Base-Backbone interact. energy: -0.800 local terms energy: -240.244511 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -72.159 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -624.025228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.025228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.025228 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.378 local terms energy: -233.346802 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -635.541038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.541038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.541038 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -173.949 Base-Backbone interact. energy: 0.982 local terms energy: -231.714604 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -55.943 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: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.610143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.610143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610143 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -152.381 Base-Backbone interact. energy: -1.708 local terms energy: -206.277020 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -46.884 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -538.488068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.488068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.488068 (E_RNA) where: Base-Base interactions energy: -338.887 where: short stacking energy: -158.459 Base-Backbone interact. energy: 0.129 local terms energy: -199.730455 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -392.725742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.725742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.725742 (E_RNA) where: Base-Base interactions energy: -219.857 where: short stacking energy: -122.409 Base-Backbone interact. energy: -2.193 local terms energy: -170.676426 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -27.427 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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -339.986279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.986279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.986279 (E_RNA) where: Base-Base interactions energy: -185.815 where: short stacking energy: -78.660 Base-Backbone interact. energy: 0.185 local terms energy: -154.356695 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -4.500 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -198.216602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.216602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.216602 (E_RNA) where: Base-Base interactions energy: -59.447 where: short stacking energy: -54.353 Base-Backbone interact. energy: 5.309 local terms energy: -144.079191 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -206.536379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.536379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.536379 (E_RNA) where: Base-Base interactions energy: -81.327 where: short stacking energy: -51.515 Base-Backbone interact. energy: 0.974 local terms energy: -126.183220 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.182 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -183.216715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.216715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.216715 (E_RNA) where: Base-Base interactions energy: -68.395 where: short stacking energy: -54.107 Base-Backbone interact. energy: 0.042 local terms energy: -114.864097 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.614 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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -741.965741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.965741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.965741 (E_RNA) where: Base-Base interactions energy: -487.023 where: short stacking energy: -218.822 Base-Backbone interact. energy: -1.034 local terms energy: -253.909505 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -71.840 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -665.610396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.610396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.610396 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -191.780 Base-Backbone interact. energy: -2.171 local terms energy: -216.245968 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -54.441 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: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -628.167903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.167903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.167903 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -180.299 Base-Backbone interact. energy: -2.166 local terms energy: -208.197605 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -55.704 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -592.809411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809411 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.153 local terms energy: -200.930981 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -48.349 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -547.339606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.339606 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -145.217 Base-Backbone interact. energy: -1.051 local terms energy: -170.818146 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -32.923 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -353.689405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.689405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.689405 (E_RNA) where: Base-Base interactions energy: -201.972 where: short stacking energy: -89.947 Base-Backbone interact. energy: -2.159 local terms energy: -149.558144 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -19.580 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -361.326363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.326363 (E_RNA) where: Base-Base interactions energy: -187.673 where: short stacking energy: -91.361 Base-Backbone interact. energy: -2.245 local terms energy: -171.408183 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -214.422827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.422827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.422827 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -53.655 Base-Backbone interact. energy: -1.379 local terms energy: -147.369580 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: 3.246 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: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -195.185554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.185554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.185554 (E_RNA) where: Base-Base interactions energy: -62.867 where: short stacking energy: -59.456 Base-Backbone interact. energy: -1.174 local terms energy: -131.144088 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: 0.693 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -183.620782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.620782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.620782 (E_RNA) where: Base-Base interactions energy: -63.778 where: short stacking energy: -59.064 Base-Backbone interact. energy: -1.218 local terms energy: -118.625266 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: 12.338 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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -766.033913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.033913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.033913 (E_RNA) where: Base-Base interactions energy: -513.888 where: short stacking energy: -215.942 Base-Backbone interact. energy: -0.046 local terms energy: -252.100203 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -70.571 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -653.592929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.592929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.592929 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -179.484 Base-Backbone interact. energy: -0.482 local terms energy: -226.546061 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -65.269 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -600.977723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.977723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.977723 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -160.969 Base-Backbone interact. energy: -1.059 local terms energy: -219.815296 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -46.593 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -600.509688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509688 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.810 local terms energy: -221.962031 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -62.468 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -542.335687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.335687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.335687 (E_RNA) where: Base-Base interactions energy: -344.596 where: short stacking energy: -131.157 Base-Backbone interact. energy: 2.631 local terms energy: -200.370677 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -31.148 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -359.539063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.539063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.539063 (E_RNA) where: Base-Base interactions energy: -173.253 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.151 local terms energy: -186.135400 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -24.213 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -356.510720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.510720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.510720 (E_RNA) where: Base-Base interactions energy: -200.558 where: short stacking energy: -107.505 Base-Backbone interact. energy: -2.129 local terms energy: -153.823773 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -16.821 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: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -232.655108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.655108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.655108 (E_RNA) where: Base-Base interactions energy: -81.753 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.279 local terms energy: -150.622270 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -4.311 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: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -187.969764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.969764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.969764 (E_RNA) where: Base-Base interactions energy: -72.408 where: short stacking energy: -45.925 Base-Backbone interact. energy: -0.318 local terms energy: -115.243593 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -17.743 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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -194.546315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.546315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.546315 (E_RNA) where: Base-Base interactions energy: -68.481 where: short stacking energy: -55.812 Base-Backbone interact. energy: -0.351 local terms energy: -125.714231 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -3.093 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -758.994499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.994499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.994499 (E_RNA) where: Base-Base interactions energy: -508.136 where: short stacking energy: -212.705 Base-Backbone interact. energy: -0.996 local terms energy: -249.862165 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -73.372 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -662.888274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.888274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.888274 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -181.729 Base-Backbone interact. energy: -1.113 local terms energy: -234.646058 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -54.948 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -611.629750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.629750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.629750 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -162.662 Base-Backbone interact. energy: -1.059 local terms energy: -198.383245 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -51.137 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -634.456966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.456966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.456966 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -182.630 Base-Backbone interact. energy: -1.636 local terms energy: -226.153393 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -60.687 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -536.356318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.356318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.356318 (E_RNA) where: Base-Base interactions energy: -350.337 where: short stacking energy: -144.143 Base-Backbone interact. energy: 0.422 local terms energy: -186.441798 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -34.180 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: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -345.662349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.662349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.662349 (E_RNA) where: Base-Base interactions energy: -189.861 where: short stacking energy: -93.111 Base-Backbone interact. energy: 0.781 local terms energy: -156.582675 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -20.488 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -383.800784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.800784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800784 (E_RNA) where: Base-Base interactions energy: -220.047 where: short stacking energy: -99.241 Base-Backbone interact. energy: 0.658 local terms energy: -164.410836 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -21.332 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: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -219.543642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.543642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.543642 (E_RNA) where: Base-Base interactions energy: -93.721 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.187 local terms energy: -125.636179 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: 2.817 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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -198.511491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.511491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.511491 (E_RNA) where: Base-Base interactions energy: -50.417 where: short stacking energy: -47.254 Base-Backbone interact. energy: -0.858 local terms energy: -147.237040 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -8.918 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: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -185.365949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.365949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.365949 (E_RNA) where: Base-Base interactions energy: -58.670 where: short stacking energy: -54.627 Base-Backbone interact. energy: 2.417 local terms energy: -129.112047 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: 10.206 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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -748.133787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.133787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.133787 (E_RNA) where: Base-Base interactions energy: -506.267 where: short stacking energy: -213.092 Base-Backbone interact. energy: -0.900 local terms energy: -240.966752 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -69.288 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: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -650.764326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.764326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.764326 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -174.804 Base-Backbone interact. energy: 2.010 local terms energy: -212.687995 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -48.039 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -640.816302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.816302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.816302 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -182.708 Base-Backbone interact. energy: -1.902 local terms energy: -216.704678 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -54.987 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -599.948393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948393 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.555 local terms energy: -218.337934 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -56.423 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -538.331310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.331310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.331310 (E_RNA) where: Base-Base interactions energy: -348.973 where: short stacking energy: -137.787 Base-Backbone interact. energy: -1.513 local terms energy: -187.845700 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -35.268 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: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -374.079863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.079863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.079863 (E_RNA) where: Base-Base interactions energy: -205.639 where: short stacking energy: -112.365 Base-Backbone interact. energy: 1.528 local terms energy: -169.968614 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -14.264 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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -374.706247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.706247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.706247 (E_RNA) where: Base-Base interactions energy: -199.477 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.233 local terms energy: -174.996051 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -33.847 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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -256.039397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.039397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.039397 (E_RNA) where: Base-Base interactions energy: -118.062 where: short stacking energy: -63.399 Base-Backbone interact. energy: 3.655 local terms energy: -141.633059 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.700 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -191.570110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.570110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.570110 (E_RNA) where: Base-Base interactions energy: -60.272 where: short stacking energy: -44.441 Base-Backbone interact. energy: -0.712 local terms energy: -130.586287 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: 4.851 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -192.118917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.118917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.118917 (E_RNA) where: Base-Base interactions energy: -56.909 where: short stacking energy: -46.602 Base-Backbone interact. energy: 2.206 local terms energy: -137.415659 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -1.124 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -749.665780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.665780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.665780 (E_RNA) where: Base-Base interactions energy: -510.579 where: short stacking energy: -209.848 Base-Backbone interact. energy: 2.585 local terms energy: -241.672054 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -69.367 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: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -652.376842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.376842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.376842 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.590 local terms energy: -229.395406 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -59.724 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -623.885925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.885925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.885925 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -179.707 Base-Backbone interact. energy: 0.497 local terms energy: -215.233133 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -54.150 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -599.515844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.515844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.515844 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -170.747 Base-Backbone interact. energy: -1.146 local terms energy: -220.613841 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -60.410 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: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -536.359114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359114 (E_RNA) where: Base-Base interactions energy: -369.499 where: short stacking energy: -133.652 Base-Backbone interact. energy: 0.641 local terms energy: -167.501474 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -27.646 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: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -362.408095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.408095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.408095 (E_RNA) where: Base-Base interactions energy: -196.258 where: short stacking energy: -109.020 Base-Backbone interact. energy: -0.342 local terms energy: -165.808696 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -13.269 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: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -372.439059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.439059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439059 (E_RNA) where: Base-Base interactions energy: -200.414 where: short stacking energy: -105.645 Base-Backbone interact. energy: 2.798 local terms energy: -174.823480 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -24.164 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -227.965449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.965449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.965449 (E_RNA) where: Base-Base interactions energy: -97.067 where: short stacking energy: -70.780 Base-Backbone interact. energy: -3.309 local terms energy: -127.589720 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: 0.947 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: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -212.410463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.410463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.410463 (E_RNA) where: Base-Base interactions energy: -71.613 where: short stacking energy: -44.492 Base-Backbone interact. energy: 0.790 local terms energy: -141.587276 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -0.544 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -172.761398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.761398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.761398 (E_RNA) where: Base-Base interactions energy: -57.425 where: short stacking energy: -49.600 Base-Backbone interact. energy: 0.449 local terms energy: -115.785082 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: 12.077 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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -738.067804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.067804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.067804 (E_RNA) where: Base-Base interactions energy: -508.208 where: short stacking energy: -214.622 Base-Backbone interact. energy: -0.809 local terms energy: -229.050967 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -68.433 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: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -658.901863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.901863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.901863 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -178.401 Base-Backbone interact. energy: -0.538 local terms energy: -221.624600 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -62.581 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -623.871477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.871477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.871477 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -174.607 Base-Backbone interact. energy: -1.377 local terms energy: -222.480636 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -48.072 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -597.590056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590056 (E_RNA) where: Base-Base interactions energy: -381.901 where: short stacking energy: -181.451 Base-Backbone interact. energy: -0.394 local terms energy: -215.294321 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -55.685 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: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -488.192283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.192283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.192283 (E_RNA) where: Base-Base interactions energy: -312.147 where: short stacking energy: -132.289 Base-Backbone interact. energy: -1.799 local terms energy: -174.246872 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -374.943228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.943228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.943228 (E_RNA) where: Base-Base interactions energy: -208.515 where: short stacking energy: -115.385 Base-Backbone interact. energy: -0.105 local terms energy: -166.322861 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -21.171 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: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -401.963385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.963385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.963385 (E_RNA) where: Base-Base interactions energy: -231.835 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.726 local terms energy: -169.401793 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -23.491 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -211.658201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.658201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.658201 (E_RNA) where: Base-Base interactions energy: -87.889 where: short stacking energy: -66.272 Base-Backbone interact. energy: 2.534 local terms energy: -126.303455 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: 1.352 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: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -183.177609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.177609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.177609 (E_RNA) where: Base-Base interactions energy: -61.284 where: short stacking energy: -39.527 Base-Backbone interact. energy: 8.400 local terms energy: -130.293358 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: 0.842 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: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -207.319367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.319367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.319367 (E_RNA) where: Base-Base interactions energy: -72.473 where: short stacking energy: -53.360 Base-Backbone interact. energy: 1.077 local terms energy: -135.923647 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -28.667 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: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -753.128184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.128184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.128184 (E_RNA) where: Base-Base interactions energy: -504.212 where: short stacking energy: -237.489 Base-Backbone interact. energy: -0.593 local terms energy: -248.323425 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -77.472 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -654.447421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.447421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.447421 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -197.627 Base-Backbone interact. energy: -0.955 local terms energy: -220.685584 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -57.488 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -636.385288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.385288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.385288 (E_RNA) where: Base-Base interactions energy: -410.268 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.575 local terms energy: -225.541504 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -52.631 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -594.689953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689953 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.703 local terms energy: -213.589248 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -55.074 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: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -493.825988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.825988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.825988 (E_RNA) where: Base-Base interactions energy: -323.160 where: short stacking energy: -125.708 Base-Backbone interact. energy: -0.494 local terms energy: -170.171031 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -427.162844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.162844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.162844 (E_RNA) where: Base-Base interactions energy: -246.137 where: short stacking energy: -115.768 Base-Backbone interact. energy: -0.087 local terms energy: -180.938132 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -28.334 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -351.919201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.919201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.919201 (E_RNA) where: Base-Base interactions energy: -183.987 where: short stacking energy: -78.557 Base-Backbone interact. energy: -1.832 local terms energy: -166.100484 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -13.418 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -225.645765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.645765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.645765 (E_RNA) where: Base-Base interactions energy: -81.174 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.571 local terms energy: -143.901070 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: 0.095 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -207.279333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.279333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.279333 (E_RNA) where: Base-Base interactions energy: -70.939 where: short stacking energy: -50.391 Base-Backbone interact. energy: 0.174 local terms energy: -136.515249 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -3.075 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -196.655123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.655123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.655123 (E_RNA) where: Base-Base interactions energy: -72.223 where: short stacking energy: -34.889 Base-Backbone interact. energy: 0.953 local terms energy: -125.384887 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: 9.636 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -746.739488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.739488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.739488 (E_RNA) where: Base-Base interactions energy: -499.371 where: short stacking energy: -219.211 Base-Backbone interact. energy: -0.537 local terms energy: -246.831871 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -75.418 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: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -660.673748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.673748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.673748 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -196.831 Base-Backbone interact. energy: -1.270 local terms energy: -228.476395 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -63.302 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -639.051867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.051867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.051867 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -172.972 Base-Backbone interact. energy: 1.728 local terms energy: -224.881738 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -65.147 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: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -582.756689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.756689 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -178.153 Base-Backbone interact. energy: 0.162 local terms energy: -212.371531 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -58.835 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: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -505.768992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.768992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.768992 (E_RNA) where: Base-Base interactions energy: -307.354 where: short stacking energy: -119.815 Base-Backbone interact. energy: 5.533 local terms energy: -203.947252 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -35.787 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -433.525024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.525024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.525024 (E_RNA) where: Base-Base interactions energy: -246.315 where: short stacking energy: -118.414 Base-Backbone interact. energy: -0.676 local terms energy: -186.533978 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -28.860 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -402.796409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.796409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.796409 (E_RNA) where: Base-Base interactions energy: -211.607 where: short stacking energy: -112.255 Base-Backbone interact. energy: -2.499 local terms energy: -188.690275 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -27.583 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: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -203.447368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.447368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.447368 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -60.762 Base-Backbone interact. energy: -0.857 local terms energy: -128.718980 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: 3.268 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -218.075754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.075754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.075754 (E_RNA) where: Base-Base interactions energy: -87.765 where: short stacking energy: -63.122 Base-Backbone interact. energy: -0.616 local terms energy: -129.694547 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -1.063 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -206.387675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.387675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.387675 (E_RNA) where: Base-Base interactions energy: -76.154 where: short stacking energy: -61.566 Base-Backbone interact. energy: 5.175 local terms energy: -135.408658 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -2.565 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -761.404316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.404316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.404316 (E_RNA) where: Base-Base interactions energy: -505.076 where: short stacking energy: -223.716 Base-Backbone interact. energy: -0.797 local terms energy: -255.530498 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -73.780 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -652.439921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.439921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.439921 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -164.843 Base-Backbone interact. energy: -1.723 local terms energy: -226.108674 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -651.693809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.693809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.693809 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -183.800 Base-Backbone interact. energy: -2.142 local terms energy: -231.591732 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -57.473 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -580.954301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.954301 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -170.513 Base-Backbone interact. energy: 1.259 local terms energy: -210.141953 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -55.654 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: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -561.618788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618788 (E_RNA) where: Base-Base interactions energy: -359.576 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.799 local terms energy: -201.242836 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -429.095089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.095089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.095089 (E_RNA) where: Base-Base interactions energy: -246.815 where: short stacking energy: -136.275 Base-Backbone interact. energy: 0.576 local terms energy: -182.856814 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -36.441 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: 175 Temperature: 1.200000 Total energy: -425.863926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.863926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.863926 (E_RNA) where: Base-Base interactions energy: -237.830 where: short stacking energy: -124.251 Base-Backbone interact. energy: -1.149 local terms energy: -186.885604 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -39.308 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -221.597653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.597653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.597653 (E_RNA) where: Base-Base interactions energy: -72.610 where: short stacking energy: -61.650 Base-Backbone interact. energy: 0.009 local terms energy: -148.996567 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -4.374 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: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -208.637831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.637831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.637831 (E_RNA) where: Base-Base interactions energy: -76.869 where: short stacking energy: -54.038 Base-Backbone interact. energy: -1.183 local terms energy: -130.586419 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: 15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -197.248266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.248266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.248266 (E_RNA) where: Base-Base interactions energy: -58.633 where: short stacking energy: -43.047 Base-Backbone interact. energy: -0.491 local terms energy: -138.124781 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -25.894 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -751.800570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.800570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.800570 (E_RNA) where: Base-Base interactions energy: -503.327 where: short stacking energy: -225.310 Base-Backbone interact. energy: -1.034 local terms energy: -247.439345 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -71.834 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -640.326363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.326363 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -185.875 Base-Backbone interact. energy: -0.732 local terms energy: -229.644769 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -58.330 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -646.943036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.943036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.943036 (E_RNA) where: Base-Base interactions energy: -409.367 where: short stacking energy: -182.960 Base-Backbone interact. energy: -1.451 local terms energy: -236.124631 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -58.270 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -594.379366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379366 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -164.591 Base-Backbone interact. energy: -1.038 local terms energy: -213.759223 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -46.537 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: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -542.234327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.234327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234327 (E_RNA) where: Base-Base interactions energy: -344.209 where: short stacking energy: -128.202 Base-Backbone interact. energy: 0.627 local terms energy: -198.652560 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -35.585 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -424.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.743939 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -117.987 Base-Backbone interact. energy: -0.605 local terms energy: -188.249397 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -29.948 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -405.872521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.872521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.872521 (E_RNA) where: Base-Base interactions energy: -237.669 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.470 local terms energy: -167.734259 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -31.731 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -250.681989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.681989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.681989 (E_RNA) where: Base-Base interactions energy: -104.848 where: short stacking energy: -65.493 Base-Backbone interact. energy: -1.904 local terms energy: -143.930621 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -8.038 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -188.439289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.439289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.439289 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -52.565 Base-Backbone interact. energy: -0.158 local terms energy: -131.590081 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: 2.486 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: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -176.306473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.306473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.306473 (E_RNA) where: Base-Base interactions energy: -53.163 where: short stacking energy: -40.461 Base-Backbone interact. energy: 0.937 local terms energy: -124.080725 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: 7.743 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -747.055278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.055278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.055278 (E_RNA) where: Base-Base interactions energy: -493.342 where: short stacking energy: -215.333 Base-Backbone interact. energy: -0.801 local terms energy: -252.912961 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -75.460 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -679.527449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.527449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.527449 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -198.944 Base-Backbone interact. energy: -2.425 local terms energy: -235.337939 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -620.497299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.497299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.497299 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -166.349 Base-Backbone interact. energy: 1.464 local terms energy: -215.154267 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -57.428 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: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -613.788956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.788956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788956 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.817 local terms energy: -218.093029 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -55.341 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -560.259935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.259935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259935 (E_RNA) where: Base-Base interactions energy: -355.943 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.344 local terms energy: -203.972222 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -44.835 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -445.511845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.511845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.511845 (E_RNA) where: Base-Base interactions energy: -257.147 where: short stacking energy: -121.070 Base-Backbone interact. energy: 0.898 local terms energy: -189.262472 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -27.403 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -344.230262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.230262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.230262 (E_RNA) where: Base-Base interactions energy: -198.375 where: short stacking energy: -85.956 Base-Backbone interact. energy: 0.310 local terms energy: -146.165358 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -17.044 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -206.784671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.784671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.784671 (E_RNA) where: Base-Base interactions energy: -68.714 where: short stacking energy: -59.405 Base-Backbone interact. energy: 1.604 local terms energy: -139.674559 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: 3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -200.550938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.550938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.550938 (E_RNA) where: Base-Base interactions energy: -69.355 where: short stacking energy: -69.919 Base-Backbone interact. energy: -3.025 local terms energy: -128.170761 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -12.707 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -178.912678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.912678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.912678 (E_RNA) where: Base-Base interactions energy: -51.355 where: short stacking energy: -42.488 Base-Backbone interact. energy: -1.315 local terms energy: -126.243004 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: 9.363 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -703.388384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.388384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.388384 (E_RNA) where: Base-Base interactions energy: -458.616 where: short stacking energy: -198.076 Base-Backbone interact. energy: -1.060 local terms energy: -243.712821 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -728.397568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.397568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.397568 (E_RNA) where: Base-Base interactions energy: -482.414 where: short stacking energy: -204.788 Base-Backbone interact. energy: -0.509 local terms energy: -245.474519 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -72.877 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -627.941691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.941691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.941691 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.555 local terms energy: -215.855224 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -58.895 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -565.703803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703803 (E_RNA) where: Base-Base interactions energy: -359.789 where: short stacking energy: -161.590 Base-Backbone interact. energy: -1.730 local terms energy: -204.184356 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -50.748 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -561.105638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.105638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105638 (E_RNA) where: Base-Base interactions energy: -370.228 where: short stacking energy: -153.774 Base-Backbone interact. energy: -1.144 local terms energy: -189.734052 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -40.671 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: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -431.355723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.355723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.355723 (E_RNA) where: Base-Base interactions energy: -243.229 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.289 local terms energy: -187.837348 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -29.507 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -336.771749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.771749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.771749 (E_RNA) where: Base-Base interactions energy: -182.968 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.960 local terms energy: -152.844174 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -20.446 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: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -204.056082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.056082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.056082 (E_RNA) where: Base-Base interactions energy: -70.632 where: short stacking energy: -42.034 Base-Backbone interact. energy: 0.466 local terms energy: -133.890031 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: 12.244 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -202.497694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.497694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.497694 (E_RNA) where: Base-Base interactions energy: -67.406 where: short stacking energy: -32.335 Base-Backbone interact. energy: -1.051 local terms energy: -134.040636 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: 3.428 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -180.956049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.956049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.956049 (E_RNA) where: Base-Base interactions energy: -75.504 where: short stacking energy: -54.331 Base-Backbone interact. energy: 1.214 local terms energy: -106.665925 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -3.676 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -698.016598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.016598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.016598 (E_RNA) where: Base-Base interactions energy: -456.531 where: short stacking energy: -209.617 Base-Backbone interact. energy: -0.548 local terms energy: -240.937436 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -66.344 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -734.103476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.103476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.103476 (E_RNA) where: Base-Base interactions energy: -475.257 where: short stacking energy: -214.940 Base-Backbone interact. energy: -0.449 local terms energy: -258.397522 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -71.711 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -632.910586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.910586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.910586 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.840 local terms energy: -232.542348 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -63.238 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -591.830095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830095 (E_RNA) where: Base-Base interactions energy: -373.651 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.765 local terms energy: -217.413476 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -54.462 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -537.839607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.839607 (E_RNA) where: Base-Base interactions energy: -356.390 where: short stacking energy: -147.160 Base-Backbone interact. energy: -1.293 local terms energy: -180.157074 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -33.094 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: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -420.639848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.639848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.639848 (E_RNA) where: Base-Base interactions energy: -240.656 where: short stacking energy: -119.950 Base-Backbone interact. energy: -1.098 local terms energy: -178.885454 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -34.492 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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -333.178296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.178296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.178296 (E_RNA) where: Base-Base interactions energy: -173.762 where: short stacking energy: -85.285 Base-Backbone interact. energy: -1.265 local terms energy: -158.151469 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -13.668 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: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -210.725063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.725063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.725063 (E_RNA) where: Base-Base interactions energy: -62.659 where: short stacking energy: -58.579 Base-Backbone interact. energy: -1.203 local terms energy: -146.862898 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -200.392656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.392656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.392656 (E_RNA) where: Base-Base interactions energy: -58.764 where: short stacking energy: -54.252 Base-Backbone interact. energy: -0.845 local terms energy: -140.784005 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -4.728 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: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -194.482092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.482092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.482092 (E_RNA) where: Base-Base interactions energy: -75.491 where: short stacking energy: -44.640 Base-Backbone interact. energy: 3.711 local terms energy: -122.701877 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -2.017 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -747.049640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.049640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.049640 (E_RNA) where: Base-Base interactions energy: -496.455 where: short stacking energy: -224.514 Base-Backbone interact. energy: -0.620 local terms energy: -249.974674 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -75.548 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -683.451940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.451940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.451940 (E_RNA) where: Base-Base interactions energy: -463.764 where: short stacking energy: -194.254 Base-Backbone interact. energy: 2.301 local terms energy: -221.988336 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -59.131 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: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -632.463234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.463234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.463234 (E_RNA) where: Base-Base interactions energy: -408.842 where: short stacking energy: -183.308 Base-Backbone interact. energy: -1.056 local terms energy: -222.565098 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -57.741 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -617.818518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.818518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.818518 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -180.545 Base-Backbone interact. energy: -0.064 local terms energy: -219.574410 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -58.092 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -524.355987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.355987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355987 (E_RNA) where: Base-Base interactions energy: -350.108 where: short stacking energy: -133.060 Base-Backbone interact. energy: -1.597 local terms energy: -172.650994 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -30.729 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: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -423.776595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.776595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.776595 (E_RNA) where: Base-Base interactions energy: -236.326 where: short stacking energy: -106.955 Base-Backbone interact. energy: -2.298 local terms energy: -185.152832 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -30.052 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -345.345311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.345311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.345311 (E_RNA) where: Base-Base interactions energy: -189.045 where: short stacking energy: -85.737 Base-Backbone interact. energy: -1.524 local terms energy: -154.776917 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -21.509 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -193.733254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.733254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.733254 (E_RNA) where: Base-Base interactions energy: -45.723 where: short stacking energy: -43.448 Base-Backbone interact. energy: -0.641 local terms energy: -147.369392 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -0.124 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -196.413018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.413018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.413018 (E_RNA) where: Base-Base interactions energy: -56.589 where: short stacking energy: -47.351 Base-Backbone interact. energy: 1.234 local terms energy: -141.058100 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -8.644 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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -200.876369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.876369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.876369 (E_RNA) where: Base-Base interactions energy: -68.216 where: short stacking energy: -53.193 Base-Backbone interact. energy: -0.437 local terms energy: -132.223933 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: 1.296 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -759.555366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.555366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.555366 (E_RNA) where: Base-Base interactions energy: -510.865 where: short stacking energy: -239.922 Base-Backbone interact. energy: -0.383 local terms energy: -248.306624 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -75.786 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: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -670.794374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.794374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.794374 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -188.885 Base-Backbone interact. energy: -1.140 local terms energy: -246.729459 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -65.348 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -626.475965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.475965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.475965 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -197.175 Base-Backbone interact. energy: -1.305 local terms energy: -226.620320 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -62.586 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -609.921256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.921256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.921256 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.198 local terms energy: -222.567756 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -49.463 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -532.502730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.502730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.502730 (E_RNA) where: Base-Base interactions energy: -349.295 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.240 local terms energy: -182.968284 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -30.192 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -387.900005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.900005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.900005 (E_RNA) where: Base-Base interactions energy: -207.049 where: short stacking energy: -108.858 Base-Backbone interact. energy: -1.268 local terms energy: -179.582732 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -32.769 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: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -371.236617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.236617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.236617 (E_RNA) where: Base-Base interactions energy: -215.005 where: short stacking energy: -108.320 Base-Backbone interact. energy: -1.403 local terms energy: -154.828391 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -14.957 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -205.690262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.690262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.690262 (E_RNA) where: Base-Base interactions energy: -65.048 where: short stacking energy: -52.802 Base-Backbone interact. energy: 0.310 local terms energy: -140.952355 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: 8.758 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -200.933715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.933715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.933715 (E_RNA) where: Base-Base interactions energy: -60.369 where: short stacking energy: -53.331 Base-Backbone interact. energy: -1.361 local terms energy: -139.203767 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: 0.894 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -173.846705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.846705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.846705 (E_RNA) where: Base-Base interactions energy: -39.920 where: short stacking energy: -39.855 Base-Backbone interact. energy: -0.707 local terms energy: -133.219689 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: 9.240 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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -732.501299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.501299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.501299 (E_RNA) where: Base-Base interactions energy: -465.589 where: short stacking energy: -209.989 Base-Backbone interact. energy: -1.393 local terms energy: -265.519225 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -40.597 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: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -648.495145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.495145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.495145 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.499 local terms energy: -223.383950 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -61.755 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -634.193177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.193177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.193177 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -181.419 Base-Backbone interact. energy: -0.973 local terms energy: -230.315410 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -35.777 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: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -574.255689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.255689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255689 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.442 local terms energy: -206.470052 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -42.840 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: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -549.655085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.655085 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.933 local terms energy: -169.239506 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -33.208 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -400.392179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.392179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392179 (E_RNA) where: Base-Base interactions energy: -219.846 where: short stacking energy: -117.681 Base-Backbone interact. energy: -1.292 local terms energy: -179.254273 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -33.308 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -347.199202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.199202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.199202 (E_RNA) where: Base-Base interactions energy: -186.914 where: short stacking energy: -77.594 Base-Backbone interact. energy: -1.195 local terms energy: -159.090846 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -12.971 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -208.939441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.939441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.939441 (E_RNA) where: Base-Base interactions energy: -74.760 where: short stacking energy: -59.445 Base-Backbone interact. energy: 1.872 local terms energy: -136.051090 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -0.411 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -228.960618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.960618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.960618 (E_RNA) where: Base-Base interactions energy: -76.427 where: short stacking energy: -46.232 Base-Backbone interact. energy: 1.111 local terms energy: -153.644915 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -5.080 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -189.956625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.956625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.956625 (E_RNA) where: Base-Base interactions energy: -53.381 where: short stacking energy: -38.205 Base-Backbone interact. energy: 0.270 local terms energy: -136.846053 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -724.062083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.062083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.062083 (E_RNA) where: Base-Base interactions energy: -472.818 where: short stacking energy: -211.387 Base-Backbone interact. energy: -0.932 local terms energy: -250.312477 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -74.152 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -639.703020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.703020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.703020 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.468 local terms energy: -226.692270 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -51.677 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -637.747317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.747317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.747317 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -174.379 Base-Backbone interact. energy: 1.412 local terms energy: -231.723341 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -550.960683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.960683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960683 (E_RNA) where: Base-Base interactions energy: -352.287 where: short stacking energy: -147.531 Base-Backbone interact. energy: 2.447 local terms energy: -201.121337 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -42.023 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -561.267333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.267333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.267333 (E_RNA) where: Base-Base interactions energy: -364.850 where: short stacking energy: -149.182 Base-Backbone interact. energy: -1.359 local terms energy: -195.057980 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -42.038 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -398.787841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.787841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.787841 (E_RNA) where: Base-Base interactions energy: -228.805 where: short stacking energy: -103.220 Base-Backbone interact. energy: 1.008 local terms energy: -170.990963 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -23.072 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -339.456672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.456672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.456672 (E_RNA) where: Base-Base interactions energy: -196.226 where: short stacking energy: -105.733 Base-Backbone interact. energy: -1.096 local terms energy: -142.134778 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -14.279 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -211.992668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.992668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.992668 (E_RNA) where: Base-Base interactions energy: -81.897 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.912 local terms energy: -129.183753 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: 4.465 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -197.960847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.960847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.960847 (E_RNA) where: Base-Base interactions energy: -53.869 where: short stacking energy: -53.804 Base-Backbone interact. energy: 2.488 local terms energy: -146.580157 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -2.348 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: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -184.181373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.181373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.181373 (E_RNA) where: Base-Base interactions energy: -60.832 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.942 local terms energy: -122.406643 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: 11.334 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -727.710714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.710714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.710714 (E_RNA) where: Base-Base interactions energy: -470.721 where: short stacking energy: -211.951 Base-Backbone interact. energy: -1.782 local terms energy: -255.208206 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -73.078 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -638.744138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.744138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.744138 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -185.592 Base-Backbone interact. energy: -1.390 local terms energy: -225.262239 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -625.092811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.092811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.092811 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -171.408 Base-Backbone interact. energy: -1.416 local terms energy: -217.446823 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -52.363 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: 184 Temperature: 1.050000 Total energy: -568.113198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.113198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.113198 (E_RNA) where: Base-Base interactions energy: -370.834 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.916 local terms energy: -196.363556 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -43.560 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: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -563.967247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.967247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967247 (E_RNA) where: Base-Base interactions energy: -360.968 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.752 local terms energy: -202.247052 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -48.820 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -389.596657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.596657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.596657 (E_RNA) where: Base-Base interactions energy: -229.285 where: short stacking energy: -119.612 Base-Backbone interact. energy: -1.198 local terms energy: -159.113629 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -30.450 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -337.399955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.399955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.399955 (E_RNA) where: Base-Base interactions energy: -186.764 where: short stacking energy: -73.772 Base-Backbone interact. energy: 1.226 local terms energy: -151.862162 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -0.361 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -212.392760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.392760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.392760 (E_RNA) where: Base-Base interactions energy: -61.294 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.583 local terms energy: -150.515258 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -12.793 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -189.083102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.083102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.083102 (E_RNA) where: Base-Base interactions energy: -59.373 where: short stacking energy: -54.293 Base-Backbone interact. energy: -1.401 local terms energy: -128.309252 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -30.031 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: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -209.117291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.117291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.117291 (E_RNA) where: Base-Base interactions energy: -81.146 where: short stacking energy: -64.057 Base-Backbone interact. energy: -0.134 local terms energy: -127.837630 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -740.511290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.511290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.511290 (E_RNA) where: Base-Base interactions energy: -500.186 where: short stacking energy: -223.077 Base-Backbone interact. energy: 0.107 local terms energy: -240.431694 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -69.206 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -639.681361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.681361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.681361 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -186.630 Base-Backbone interact. energy: -1.691 local terms energy: -221.282850 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -610.462390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.462390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.462390 (E_RNA) where: Base-Base interactions energy: -390.415 where: short stacking energy: -171.409 Base-Backbone interact. energy: -1.031 local terms energy: -219.016779 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -33.484 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -568.451105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.451105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451105 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.656 local terms energy: -226.555842 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.607 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: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -570.883550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.883550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.883550 (E_RNA) where: Base-Base interactions energy: -351.950 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.921 local terms energy: -218.012704 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -447.655111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.655111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.655111 (E_RNA) where: Base-Base interactions energy: -276.338 where: short stacking energy: -105.554 Base-Backbone interact. energy: 0.555 local terms energy: -171.872250 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -29.190 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -315.267803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.267803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.267803 (E_RNA) where: Base-Base interactions energy: -160.590 where: short stacking energy: -69.877 Base-Backbone interact. energy: 0.197 local terms energy: -154.875231 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -7.734 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -214.349944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.349944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.349944 (E_RNA) where: Base-Base interactions energy: -65.368 where: short stacking energy: -58.252 Base-Backbone interact. energy: -4.401 local terms energy: -144.580694 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -198.588982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.588982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.588982 (E_RNA) where: Base-Base interactions energy: -57.981 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.802 local terms energy: -139.806842 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: 3.601 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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -181.112517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.112517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.112517 (E_RNA) where: Base-Base interactions energy: -53.382 where: short stacking energy: -38.304 Base-Backbone interact. energy: 0.913 local terms energy: -128.644387 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -4.920 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -745.122397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.122397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.122397 (E_RNA) where: Base-Base interactions energy: -494.471 where: short stacking energy: -217.198 Base-Backbone interact. energy: -0.731 local terms energy: -249.920923 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -74.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -658.002859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.002859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.002859 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -184.620 Base-Backbone interact. energy: 0.181 local terms energy: -239.843910 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -610.834104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.834104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.834104 (E_RNA) where: Base-Base interactions energy: -386.687 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.690 local terms energy: -223.456765 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -52.842 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -540.416945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.416945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.416945 (E_RNA) where: Base-Base interactions energy: -341.217 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.291 local terms energy: -198.908464 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -42.987 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -555.420444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.420444 (E_RNA) where: Base-Base interactions energy: -382.010 where: short stacking energy: -145.093 Base-Backbone interact. energy: -1.037 local terms energy: -172.373064 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -38.232 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: 186 Temperature: 1.150000 Total energy: -492.457369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.457369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.457369 (E_RNA) where: Base-Base interactions energy: -308.588 where: short stacking energy: -129.374 Base-Backbone interact. energy: -1.396 local terms energy: -182.472798 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -322.880172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.880172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.880172 (E_RNA) where: Base-Base interactions energy: -179.950 where: short stacking energy: -64.139 Base-Backbone interact. energy: -1.537 local terms energy: -141.392899 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -6.562 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -208.631119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.631119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.631119 (E_RNA) where: Base-Base interactions energy: -63.575 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.806 local terms energy: -144.250280 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: 2.748 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -192.115765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.115765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.115765 (E_RNA) where: Base-Base interactions energy: -53.964 where: short stacking energy: -33.325 Base-Backbone interact. energy: -0.979 local terms energy: -137.172753 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: 12.736 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: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -179.062224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.062224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.062224 (E_RNA) where: Base-Base interactions energy: -63.317 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.955 local terms energy: -114.789659 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: 6.686 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -732.543513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.543513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.543513 (E_RNA) where: Base-Base interactions energy: -491.577 where: short stacking energy: -210.968 Base-Backbone interact. energy: -0.408 local terms energy: -240.558474 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -67.523 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -620.164061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.164061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.164061 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.753 local terms energy: -221.573481 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -61.718 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: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -637.720413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.720413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.720413 (E_RNA) where: Base-Base interactions energy: -402.789 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.750 local terms energy: -234.181361 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -56.178 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: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -583.593506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.593506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593506 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -160.178 Base-Backbone interact. energy: -2.323 local terms energy: -197.763925 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -45.391 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -502.565996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.565996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565996 (E_RNA) where: Base-Base interactions energy: -306.030 where: short stacking energy: -145.121 Base-Backbone interact. energy: 0.309 local terms energy: -196.844527 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -40.294 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -472.083999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.083999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083999 (E_RNA) where: Base-Base interactions energy: -275.595 where: short stacking energy: -129.617 Base-Backbone interact. energy: -1.118 local terms energy: -195.370296 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -31.696 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: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -375.753937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.753937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.753937 (E_RNA) where: Base-Base interactions energy: -207.344 where: short stacking energy: -102.727 Base-Backbone interact. energy: -1.245 local terms energy: -167.164563 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -20.117 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: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -204.319933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.319933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.319933 (E_RNA) where: Base-Base interactions energy: -70.782 where: short stacking energy: -58.458 Base-Backbone interact. energy: -0.167 local terms energy: -133.370669 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -17.965 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -220.747403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.747403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.747403 (E_RNA) where: Base-Base interactions energy: -80.643 where: short stacking energy: -77.665 Base-Backbone interact. energy: 1.966 local terms energy: -142.070233 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -5.766 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -207.956432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.956432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.956432 (E_RNA) where: Base-Base interactions energy: -56.634 where: short stacking energy: -51.940 Base-Backbone interact. energy: 0.126 local terms energy: -151.448917 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -7.220 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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -726.762293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.762293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.762293 (E_RNA) where: Base-Base interactions energy: -482.589 where: short stacking energy: -207.028 Base-Backbone interact. energy: -0.804 local terms energy: -243.369016 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -71.896 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -644.358603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.358603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.358603 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -189.958 Base-Backbone interact. energy: -0.397 local terms energy: -235.967419 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -60.922 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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -587.789009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789009 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -154.017 Base-Backbone interact. energy: -1.061 local terms energy: -200.502276 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -35.650 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -629.088263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.088263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.088263 (E_RNA) where: Base-Base interactions energy: -401.503 where: short stacking energy: -170.700 Base-Backbone interact. energy: -1.630 local terms energy: -225.955946 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -55.571 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -492.166614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.166614 (E_RNA) where: Base-Base interactions energy: -297.890 where: short stacking energy: -127.555 Base-Backbone interact. energy: 0.297 local terms energy: -194.573154 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -34.191 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -474.473378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.473378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.473378 (E_RNA) where: Base-Base interactions energy: -309.014 where: short stacking energy: -135.609 Base-Backbone interact. energy: 0.331 local terms energy: -165.790797 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -362.530190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.530190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.530190 (E_RNA) where: Base-Base interactions energy: -177.821 where: short stacking energy: -82.714 Base-Backbone interact. energy: -0.650 local terms energy: -184.058804 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -18.596 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -227.318864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.318864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.318864 (E_RNA) where: Base-Base interactions energy: -91.708 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.535 local terms energy: -135.076089 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: 1.197 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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -203.311541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.311541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.311541 (E_RNA) where: Base-Base interactions energy: -71.363 where: short stacking energy: -39.271 Base-Backbone interact. energy: -0.950 local terms energy: -130.999298 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: 7.144 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -175.642994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.642994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.642994 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -35.294 Base-Backbone interact. energy: 0.170 local terms energy: -131.260734 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: 0.188 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -738.321485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.321485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.321485 (E_RNA) where: Base-Base interactions energy: -482.013 where: short stacking energy: -212.638 Base-Backbone interact. energy: -0.453 local terms energy: -255.854915 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -71.445 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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -630.238910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.238910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.238910 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.824 local terms energy: -214.845861 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.554 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: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -603.255141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.255141 (E_RNA) where: Base-Base interactions energy: -378.890 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.193 local terms energy: -224.172684 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -53.520 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -632.270298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.270298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.270298 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -182.995 Base-Backbone interact. energy: 1.848 local terms energy: -210.632495 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -516.688022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.688022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688022 (E_RNA) where: Base-Base interactions energy: -302.002 where: short stacking energy: -147.730 Base-Backbone interact. energy: -1.354 local terms energy: -213.331902 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -474.251121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.251121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.251121 (E_RNA) where: Base-Base interactions energy: -293.555 where: short stacking energy: -127.504 Base-Backbone interact. energy: -3.272 local terms energy: -177.424013 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -24.412 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -353.929836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.929836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.929836 (E_RNA) where: Base-Base interactions energy: -182.820 where: short stacking energy: -96.858 Base-Backbone interact. energy: 1.116 local terms energy: -172.226303 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -16.681 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -223.164071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.164071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.164071 (E_RNA) where: Base-Base interactions energy: -85.656 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.842 local terms energy: -136.666247 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -9.894 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -198.002281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.002281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.002281 (E_RNA) where: Base-Base interactions energy: -73.284 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.882 local terms energy: -123.836963 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -1.634 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -199.795509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.795509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.795509 (E_RNA) where: Base-Base interactions energy: -65.226 where: short stacking energy: -42.123 Base-Backbone interact. energy: -0.432 local terms energy: -134.137596 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -3.485 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -732.810396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.810396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.810396 (E_RNA) where: Base-Base interactions energy: -487.867 where: short stacking energy: -205.439 Base-Backbone interact. energy: -0.256 local terms energy: -244.687448 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -72.247 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -639.160896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.160896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.160896 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -177.495 Base-Backbone interact. energy: 1.339 local terms energy: -205.379440 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -52.124 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -641.619838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.619838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.619838 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -185.652 Base-Backbone interact. energy: -1.914 local terms energy: -210.068302 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -56.218 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: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -599.471968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.471968 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -172.717 Base-Backbone interact. energy: 0.364 local terms energy: -211.099619 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -52.106 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -507.008993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.008993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008993 (E_RNA) where: Base-Base interactions energy: -311.878 where: short stacking energy: -144.542 Base-Backbone interact. energy: -1.442 local terms energy: -193.689050 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -43.439 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -430.856619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.856619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.856619 (E_RNA) where: Base-Base interactions energy: -270.656 where: short stacking energy: -116.972 Base-Backbone interact. energy: 1.105 local terms energy: -161.305356 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -25.655 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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -358.522766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.522766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.522766 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -93.413 Base-Backbone interact. energy: -0.706 local terms energy: -153.177218 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -17.671 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -221.497052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.497052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.497052 (E_RNA) where: Base-Base interactions energy: -87.368 where: short stacking energy: -49.849 Base-Backbone interact. energy: 0.134 local terms energy: -134.262561 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -1.837 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: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -205.947745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.947745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.947745 (E_RNA) where: Base-Base interactions energy: -92.433 where: short stacking energy: -63.386 Base-Backbone interact. energy: 4.666 local terms energy: -118.181301 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: 1.381 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: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -177.083426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.083426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.083426 (E_RNA) where: Base-Base interactions energy: -50.270 where: short stacking energy: -42.107 Base-Backbone interact. energy: 0.717 local terms energy: -127.530015 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: 3.619 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -707.470963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.470963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.470963 (E_RNA) where: Base-Base interactions energy: -471.836 where: short stacking energy: -210.600 Base-Backbone interact. energy: 1.760 local terms energy: -237.394691 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -63.032 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -636.520780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.520780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.520780 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.814 local terms energy: -222.258584 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -55.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -612.019679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.019679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.019679 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -151.789 Base-Backbone interact. energy: -1.103 local terms energy: -206.023432 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -597.908994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.908994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.908994 (E_RNA) where: Base-Base interactions energy: -385.406 where: short stacking energy: -182.780 Base-Backbone interact. energy: 0.340 local terms energy: -212.843092 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -57.562 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: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -526.319503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.319503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.319503 (E_RNA) where: Base-Base interactions energy: -336.676 where: short stacking energy: -153.850 Base-Backbone interact. energy: 0.477 local terms energy: -190.120510 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -39.443 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -450.706838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.706838 (E_RNA) where: Base-Base interactions energy: -286.057 where: short stacking energy: -116.554 Base-Backbone interact. energy: -1.863 local terms energy: -162.786981 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -18.936 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -446.286784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.286784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.286784 (E_RNA) where: Base-Base interactions energy: -258.870 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.275 local terms energy: -187.141542 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -36.197 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -218.035477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.035477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.035477 (E_RNA) where: Base-Base interactions energy: -68.029 where: short stacking energy: -49.292 Base-Backbone interact. energy: 1.631 local terms energy: -151.637172 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: 2.083 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -198.612347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.612347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.612347 (E_RNA) where: Base-Base interactions energy: -71.842 where: short stacking energy: -46.225 Base-Backbone interact. energy: -2.153 local terms energy: -124.617087 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: 13.048 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: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -187.106554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.106554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.106554 (E_RNA) where: Base-Base interactions energy: -43.958 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.687 local terms energy: -142.461705 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: 0.033 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -716.083099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.083099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.083099 (E_RNA) where: Base-Base interactions energy: -478.456 where: short stacking energy: -211.429 Base-Backbone interact. energy: 0.759 local terms energy: -238.385952 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -25.933 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -622.232980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.232980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.232980 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -176.984 Base-Backbone interact. energy: -1.106 local terms energy: -211.038803 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -46.056 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -634.753096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.753096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.753096 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -184.377 Base-Backbone interact. energy: -1.511 local terms energy: -230.298810 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -59.069 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: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -576.179033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.179033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179033 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -153.234 Base-Backbone interact. energy: -1.154 local terms energy: -204.026579 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -43.358 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -508.569242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.569242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569242 (E_RNA) where: Base-Base interactions energy: -315.609 where: short stacking energy: -126.966 Base-Backbone interact. energy: -2.563 local terms energy: -190.397272 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -36.741 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -473.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.026134 (E_RNA) where: Base-Base interactions energy: -307.170 where: short stacking energy: -143.219 Base-Backbone interact. energy: 0.593 local terms energy: -166.449158 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -408.630808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.630808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.630808 (E_RNA) where: Base-Base interactions energy: -236.938 where: short stacking energy: -130.223 Base-Backbone interact. energy: -1.512 local terms energy: -170.181456 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -35.215 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -232.091474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.091474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.091474 (E_RNA) where: Base-Base interactions energy: -71.522 where: short stacking energy: -63.291 Base-Backbone interact. energy: -0.655 local terms energy: -159.914281 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -200.843144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.843144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.843144 (E_RNA) where: Base-Base interactions energy: -72.718 where: short stacking energy: -52.090 Base-Backbone interact. energy: 0.425 local terms energy: -128.550269 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -4.481 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -197.203235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.203235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.203235 (E_RNA) where: Base-Base interactions energy: -60.275 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.965 local terms energy: -135.962688 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: 5.173 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: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -722.775802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.775802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.775802 (E_RNA) where: Base-Base interactions energy: -475.011 where: short stacking energy: -209.941 Base-Backbone interact. energy: -0.070 local terms energy: -247.694368 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -70.120 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: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -668.013404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.013404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.013404 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -181.160 Base-Backbone interact. energy: -1.513 local terms energy: -219.551166 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -47.519 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -620.339803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.339803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.339803 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -180.469 Base-Backbone interact. energy: 0.184 local terms energy: -216.652847 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -51.296 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: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -584.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536640 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -162.930 Base-Backbone interact. energy: -1.055 local terms energy: -177.285171 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -34.661 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -502.720353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.720353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.720353 (E_RNA) where: Base-Base interactions energy: -310.044 where: short stacking energy: -133.830 Base-Backbone interact. energy: -1.927 local terms energy: -190.748718 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -40.876 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -492.661135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.661135 (E_RNA) where: Base-Base interactions energy: -292.814 where: short stacking energy: -130.353 Base-Backbone interact. energy: -0.203 local terms energy: -199.644009 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -42.454 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -404.199461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.199461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.199461 (E_RNA) where: Base-Base interactions energy: -237.127 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.953 local terms energy: -166.118831 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -32.334 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -219.168049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.168049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.168049 (E_RNA) where: Base-Base interactions energy: -67.647 where: short stacking energy: -49.614 Base-Backbone interact. energy: 1.555 local terms energy: -153.075991 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: 1.084 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: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -187.845771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.845771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.845771 (E_RNA) where: Base-Base interactions energy: -53.150 where: short stacking energy: -48.438 Base-Backbone interact. energy: 0.839 local terms energy: -135.534673 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: 8.481 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -190.063790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.063790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.063790 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -54.154 Base-Backbone interact. energy: 1.443 local terms energy: -119.603735 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: 7.119 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: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -724.366017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.366017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.366017 (E_RNA) where: Base-Base interactions energy: -450.327 where: short stacking energy: -217.115 Base-Backbone interact. energy: -0.465 local terms energy: -273.574100 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -80.440 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -666.118806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.118806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.118806 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -185.161 Base-Backbone interact. energy: -0.438 local terms energy: -225.518125 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -57.189 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -618.457272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.457272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.457272 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.700 local terms energy: -234.752959 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -56.670 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: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -575.193381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.193381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193381 (E_RNA) where: Base-Base interactions energy: -379.644 where: short stacking energy: -150.679 Base-Backbone interact. energy: -3.124 local terms energy: -192.424794 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -39.379 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -542.685477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.685477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.685477 (E_RNA) where: Base-Base interactions energy: -349.032 where: short stacking energy: -148.513 Base-Backbone interact. energy: -1.418 local terms energy: -192.236160 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -41.725 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: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -469.767603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.767603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.767603 (E_RNA) where: Base-Base interactions energy: -288.787 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.366 local terms energy: -180.614877 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -31.194 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -359.437897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.437897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.437897 (E_RNA) where: Base-Base interactions energy: -189.307 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.322 local terms energy: -169.809364 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -31.743 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -210.697843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.697843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.697843 (E_RNA) where: Base-Base interactions energy: -75.131 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.292 local terms energy: -135.274922 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -1.859 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -201.109331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.109331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.109331 (E_RNA) where: Base-Base interactions energy: -80.364 where: short stacking energy: -60.932 Base-Backbone interact. energy: -1.220 local terms energy: -119.525584 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: 6.247 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -200.729373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.729373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.729373 (E_RNA) where: Base-Base interactions energy: -63.192 where: short stacking energy: -47.032 Base-Backbone interact. energy: 0.672 local terms energy: -138.209519 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: 9.797 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -722.897013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.897013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.897013 (E_RNA) where: Base-Base interactions energy: -462.771 where: short stacking energy: -221.501 Base-Backbone interact. energy: -0.005 local terms energy: -260.121310 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -76.537 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -674.579762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.579762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.579762 (E_RNA) where: Base-Base interactions energy: -446.446 where: short stacking energy: -187.288 Base-Backbone interact. energy: 1.296 local terms energy: -229.429515 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -58.943 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -591.662161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.662161 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.554 local terms energy: -204.436232 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -49.831 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -564.985776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985776 (E_RNA) where: Base-Base interactions energy: -353.713 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.850 local terms energy: -210.422886 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -46.440 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -549.225247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.225247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225247 (E_RNA) where: Base-Base interactions energy: -362.897 where: short stacking energy: -140.668 Base-Backbone interact. energy: 1.783 local terms energy: -188.110757 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -36.384 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -468.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.537035 (E_RNA) where: Base-Base interactions energy: -288.145 where: short stacking energy: -135.858 Base-Backbone interact. energy: -1.458 local terms energy: -178.934673 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -31.223 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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -335.123237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.123237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.123237 (E_RNA) where: Base-Base interactions energy: -181.150 where: short stacking energy: -93.413 Base-Backbone interact. energy: -1.492 local terms energy: -152.480668 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -20.681 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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -213.047135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.047135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.047135 (E_RNA) where: Base-Base interactions energy: -72.696 where: short stacking energy: -51.353 Base-Backbone interact. energy: 0.113 local terms energy: -140.463530 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.213 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -194.562127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.562127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.562127 (E_RNA) where: Base-Base interactions energy: -71.498 where: short stacking energy: -59.523 Base-Backbone interact. energy: -0.414 local terms energy: -122.650003 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -1.300 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -185.558256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.558256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.558256 (E_RNA) where: Base-Base interactions energy: -52.584 where: short stacking energy: -33.605 Base-Backbone interact. energy: -0.349 local terms energy: -132.624858 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: 2.399 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -719.226077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.226077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.226077 (E_RNA) where: Base-Base interactions energy: -478.488 where: short stacking energy: -224.702 Base-Backbone interact. energy: -0.726 local terms energy: -240.012000 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -68.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -655.980650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.980650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.980650 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -176.206 Base-Backbone interact. energy: 0.051 local terms energy: -230.776577 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -56.856 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -619.553679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.553679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.553679 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -177.608 Base-Backbone interact. energy: -0.142 local terms energy: -220.079269 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -51.698 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -569.164635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.164635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.164635 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -162.007 Base-Backbone interact. energy: 0.752 local terms energy: -198.487027 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -565.648607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648607 (E_RNA) where: Base-Base interactions energy: -368.250 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.936 local terms energy: -196.462634 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -35.350 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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -473.424341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.424341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.424341 (E_RNA) where: Base-Base interactions energy: -303.284 where: short stacking energy: -122.701 Base-Backbone interact. energy: 0.365 local terms energy: -170.505830 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -367.882949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.882949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.882949 (E_RNA) where: Base-Base interactions energy: -214.133 where: short stacking energy: -95.981 Base-Backbone interact. energy: 0.759 local terms energy: -154.509304 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -207.633280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.633280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.633280 (E_RNA) where: Base-Base interactions energy: -66.854 where: short stacking energy: -52.500 Base-Backbone interact. energy: -0.999 local terms energy: -139.780325 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: 9.119 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: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -193.532778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.532778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.532778 (E_RNA) where: Base-Base interactions energy: -54.943 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.936 local terms energy: -137.654003 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: 6.423 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: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -176.062493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.062493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.062493 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -48.540 Base-Backbone interact. energy: 3.993 local terms energy: -120.707354 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: 4.610 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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -720.569743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.569743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.569743 (E_RNA) where: Base-Base interactions energy: -466.397 where: short stacking energy: -222.587 Base-Backbone interact. energy: -0.353 local terms energy: -253.819152 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -75.996 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -640.244100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.244100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.244100 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -191.727 Base-Backbone interact. energy: 2.360 local terms energy: -219.902706 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -50.717 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: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -626.125245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.125245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.125245 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -181.626 Base-Backbone interact. energy: -1.330 local terms energy: -218.938885 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -50.085 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: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -578.062815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.062815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.062815 (E_RNA) where: Base-Base interactions energy: -378.037 where: short stacking energy: -154.398 Base-Backbone interact. energy: -2.826 local terms energy: -197.200406 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -37.925 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: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -551.236867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.236867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.236867 (E_RNA) where: Base-Base interactions energy: -339.933 where: short stacking energy: -153.500 Base-Backbone interact. energy: -1.923 local terms energy: -209.381663 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -50.104 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -437.467833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.467833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.467833 (E_RNA) where: Base-Base interactions energy: -266.668 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.681 local terms energy: -170.118974 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -29.842 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -486.059191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.059191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.059191 (E_RNA) where: Base-Base interactions energy: -296.770 where: short stacking energy: -130.520 Base-Backbone interact. energy: -2.549 local terms energy: -186.739979 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -37.104 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -213.042303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.042303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.042303 (E_RNA) where: Base-Base interactions energy: -71.465 where: short stacking energy: -51.119 Base-Backbone interact. energy: -0.861 local terms energy: -140.716581 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -0.640 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -217.599061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.599061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.599061 (E_RNA) where: Base-Base interactions energy: -79.621 where: short stacking energy: -62.902 Base-Backbone interact. energy: 2.122 local terms energy: -140.100311 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -2.671 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: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -190.467820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.467820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.467820 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -61.512 Base-Backbone interact. energy: 2.223 local terms energy: -117.321059 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -2.398 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -718.994986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.994986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.994986 (E_RNA) where: Base-Base interactions energy: -474.553 where: short stacking energy: -210.622 Base-Backbone interact. energy: 1.894 local terms energy: -246.335962 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -34.254 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -661.070940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.070940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.070940 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.089 local terms energy: -226.978734 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -56.856 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -630.400797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.400797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.400797 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -174.170 Base-Backbone interact. energy: -2.108 local terms energy: -218.282577 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -63.176 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -582.513294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.513294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513294 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.761 local terms energy: -189.941293 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -38.766 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: 198 Temperature: 1.100000 Total energy: -561.649016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649016 (E_RNA) where: Base-Base interactions energy: -343.908 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.680 local terms energy: -217.060860 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -50.969 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: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -426.594701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.594701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.594701 (E_RNA) where: Base-Base interactions energy: -240.646 where: short stacking energy: -107.936 Base-Backbone interact. energy: 1.054 local terms energy: -187.002810 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -24.366 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -489.809896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.809896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.809896 (E_RNA) where: Base-Base interactions energy: -302.528 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.596 local terms energy: -186.685173 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -34.784 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -215.351441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.351441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.351441 (E_RNA) where: Base-Base interactions energy: -79.113 where: short stacking energy: -48.069 Base-Backbone interact. energy: 0.528 local terms energy: -136.766540 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: 8.810 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -195.000666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.000666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.000666 (E_RNA) where: Base-Base interactions energy: -65.301 where: short stacking energy: -53.997 Base-Backbone interact. energy: 1.566 local terms energy: -131.265941 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: 1.903 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: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -194.970273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.970273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.970273 (E_RNA) where: Base-Base interactions energy: -59.715 where: short stacking energy: -45.677 Base-Backbone interact. energy: -1.803 local terms energy: -133.452440 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: 3.106 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -729.398579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.398579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.398579 (E_RNA) where: Base-Base interactions energy: -469.239 where: short stacking energy: -229.838 Base-Backbone interact. energy: -0.369 local terms energy: -259.790557 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -77.221 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -648.566646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.566646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.566646 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.920 local terms energy: -235.257452 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -56.007 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -633.039173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.039173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.039173 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -159.857 Base-Backbone interact. energy: -1.763 local terms energy: -217.041081 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -63.857 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -601.182833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.182833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.182833 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -175.978 Base-Backbone interact. energy: -0.208 local terms energy: -194.185865 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -47.201 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -570.232860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232860 (E_RNA) where: Base-Base interactions energy: -372.174 where: short stacking energy: -163.038 Base-Backbone interact. energy: 1.544 local terms energy: -199.602461 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -49.300 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -502.175919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.175919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.175919 (E_RNA) where: Base-Base interactions energy: -317.240 where: short stacking energy: -137.137 Base-Backbone interact. energy: -2.084 local terms energy: -182.852039 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -29.826 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -392.709576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.709576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.709576 (E_RNA) where: Base-Base interactions energy: -226.405 where: short stacking energy: -129.018 Base-Backbone interact. energy: -0.070 local terms energy: -166.235140 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -31.035 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -236.479980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.479980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.479980 (E_RNA) where: Base-Base interactions energy: -95.579 where: short stacking energy: -73.753 Base-Backbone interact. energy: 1.850 local terms energy: -142.750705 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -202.446013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.446013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.446013 (E_RNA) where: Base-Base interactions energy: -63.770 where: short stacking energy: -56.813 Base-Backbone interact. energy: 0.413 local terms energy: -139.089084 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -2.636 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -179.082366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.082366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.082366 (E_RNA) where: Base-Base interactions energy: -48.125 where: short stacking energy: -29.335 Base-Backbone interact. energy: -1.360 local terms energy: -129.598103 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: 3.851 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -720.837549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.837549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.837549 (E_RNA) where: Base-Base interactions energy: -468.167 where: short stacking energy: -215.426 Base-Backbone interact. energy: -0.505 local terms energy: -252.165675 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -71.148 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -660.767332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.767332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.767332 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -184.980 Base-Backbone interact. energy: -0.866 local terms energy: -240.620515 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -639.807510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.807510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.807510 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -178.157 Base-Backbone interact. energy: -2.259 local terms energy: -232.960754 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -60.439 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: 200 Temperature: 1.050000 Total energy: -600.621298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.621298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621298 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -181.689 Base-Backbone interact. energy: -0.777 local terms energy: -213.617897 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -49.893 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -551.028224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.028224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.028224 (E_RNA) where: Base-Base interactions energy: -360.396 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.056 local terms energy: -190.576076 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -42.621 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -556.342182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.342182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342182 (E_RNA) where: Base-Base interactions energy: -357.923 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.867 local terms energy: -197.551725 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -51.758 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -390.158529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.158529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.158529 (E_RNA) where: Base-Base interactions energy: -231.744 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.630 local terms energy: -157.784854 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -19.534 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -208.049894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.049894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.049894 (E_RNA) where: Base-Base interactions energy: -59.838 where: short stacking energy: -40.660 Base-Backbone interact. energy: 0.105 local terms energy: -148.317649 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -2.523 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -196.530802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.530802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.530802 (E_RNA) where: Base-Base interactions energy: -64.663 where: short stacking energy: -50.064 Base-Backbone interact. energy: 0.493 local terms energy: -132.360437 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: 4.237 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -179.872689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.872689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.872689 (E_RNA) where: Base-Base interactions energy: -67.890 where: short stacking energy: -43.814 Base-Backbone interact. energy: 0.854 local terms energy: -112.836782 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: 13.709 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -727.201825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.201825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.201825 (E_RNA) where: Base-Base interactions energy: -479.599 where: short stacking energy: -216.756 Base-Backbone interact. energy: -0.140 local terms energy: -247.463072 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -70.829 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -668.278918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.278918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.278918 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -190.499 Base-Backbone interact. energy: -0.970 local terms energy: -241.664974 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -61.515 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -644.279925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.279925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.279925 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -179.409 Base-Backbone interact. energy: -1.909 local terms energy: -218.299994 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -582.153086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153086 (E_RNA) where: Base-Base interactions energy: -382.409 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.471 local terms energy: -199.272786 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -41.837 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -510.113898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.113898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113898 (E_RNA) where: Base-Base interactions energy: -317.288 where: short stacking energy: -142.856 Base-Backbone interact. energy: 0.223 local terms energy: -193.049686 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -38.319 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: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -536.583267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.583267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583267 (E_RNA) where: Base-Base interactions energy: -339.325 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.591 local terms energy: -196.667015 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -34.528 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: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -380.278902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.278902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.278902 (E_RNA) where: Base-Base interactions energy: -217.066 where: short stacking energy: -106.861 Base-Backbone interact. energy: -1.413 local terms energy: -161.799615 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -23.807 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -199.814529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.814529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.814529 (E_RNA) where: Base-Base interactions energy: -61.102 where: short stacking energy: -60.650 Base-Backbone interact. energy: 1.096 local terms energy: -139.807881 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -3.638 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -208.710613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.710613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.710613 (E_RNA) where: Base-Base interactions energy: -67.637 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.726 local terms energy: -140.347754 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -2.742 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: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -182.425415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.425415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.425415 (E_RNA) where: Base-Base interactions energy: -53.205 where: short stacking energy: -45.820 Base-Backbone interact. energy: -2.295 local terms energy: -126.925462 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: 1.030 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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -725.615566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.615566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.615566 (E_RNA) where: Base-Base interactions energy: -488.560 where: short stacking energy: -220.383 Base-Backbone interact. energy: 0.917 local terms energy: -237.973225 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -70.309 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -650.717615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.717615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.717615 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -185.060 Base-Backbone interact. energy: -0.987 local terms energy: -226.280720 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -58.436 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -644.388917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.388917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.388917 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -188.117 Base-Backbone interact. energy: -3.075 local terms energy: -232.594398 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -64.826 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: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -564.370524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.370524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.370524 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -135.528 Base-Backbone interact. energy: -2.129 local terms energy: -187.234087 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.000 (S_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: 202 Temperature: 1.100000 Total energy: -512.095323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.095323 (E_RNA) where: Base-Base interactions energy: -313.846 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.352 local terms energy: -197.896788 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -41.829 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -557.962142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.962142 (E_RNA) where: Base-Base interactions energy: -352.716 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.216 local terms energy: -205.030179 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -354.525821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.525821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.525821 (E_RNA) where: Base-Base interactions energy: -199.096 where: short stacking energy: -106.397 Base-Backbone interact. energy: 2.257 local terms energy: -157.686563 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -16.141 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: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -224.110726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.110726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.110726 (E_RNA) where: Base-Base interactions energy: -77.929 where: short stacking energy: -50.811 Base-Backbone interact. energy: 2.127 local terms energy: -148.308113 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -12.451 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -189.603635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.603635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.603635 (E_RNA) where: Base-Base interactions energy: -62.811 where: short stacking energy: -40.136 Base-Backbone interact. energy: -0.831 local terms energy: -125.961447 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: 13.852 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: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -202.267163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.267163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.267163 (E_RNA) where: Base-Base interactions energy: -68.561 where: short stacking energy: -49.704 Base-Backbone interact. energy: 5.826 local terms energy: -139.531754 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -0.633 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -720.949258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.949258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.949258 (E_RNA) where: Base-Base interactions energy: -476.918 where: short stacking energy: -212.747 Base-Backbone interact. energy: 0.253 local terms energy: -244.283654 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -71.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -676.843720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.843720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.843720 (E_RNA) where: Base-Base interactions energy: -455.671 where: short stacking energy: -191.882 Base-Backbone interact. energy: -0.737 local terms energy: -220.435710 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -61.290 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: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -638.284357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.284357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.284357 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -178.724 Base-Backbone interact. energy: -0.197 local terms energy: -228.801063 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -56.927 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: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -616.360387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.360387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.360387 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -174.339 Base-Backbone interact. energy: 2.800 local terms energy: -216.500490 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -50.355 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -525.459757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.459757 (E_RNA) where: Base-Base interactions energy: -321.318 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.112 local terms energy: -204.030044 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.866 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: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -546.452020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.452020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.452020 (E_RNA) where: Base-Base interactions energy: -348.260 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.954 local terms energy: -197.237949 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -53.288 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: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -374.912647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.912647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.912647 (E_RNA) where: Base-Base interactions energy: -213.327 where: short stacking energy: -98.365 Base-Backbone interact. energy: -0.648 local terms energy: -160.937751 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -10.473 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: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -214.231984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.231984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.231984 (E_RNA) where: Base-Base interactions energy: -85.325 where: short stacking energy: -64.971 Base-Backbone interact. energy: -1.231 local terms energy: -127.676253 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -18.599 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -201.266935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.266935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.266935 (E_RNA) where: Base-Base interactions energy: -84.671 where: short stacking energy: -64.047 Base-Backbone interact. energy: 2.024 local terms energy: -118.619533 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: 2.981 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -185.259126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.259126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.259126 (E_RNA) where: Base-Base interactions energy: -56.144 where: short stacking energy: -42.498 Base-Backbone interact. energy: 3.281 local terms energy: -132.396473 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: 4.406 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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -727.565477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.565477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.565477 (E_RNA) where: Base-Base interactions energy: -477.259 where: short stacking energy: -203.608 Base-Backbone interact. energy: -0.209 local terms energy: -250.097138 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -67.177 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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -676.671403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.671403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.671403 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -189.246 Base-Backbone interact. energy: -1.595 local terms energy: -230.243219 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -61.708 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -634.193306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.193306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.193306 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -185.998 Base-Backbone interact. energy: -1.431 local terms energy: -223.798162 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -58.895 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -621.575983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.575983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.575983 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.260 local terms energy: -209.829919 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -52.321 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -566.315337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315337 (E_RNA) where: Base-Base interactions energy: -347.919 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.802 local terms energy: -217.594219 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -53.767 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -535.642962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.642962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.642962 (E_RNA) where: Base-Base interactions energy: -343.949 where: short stacking energy: -169.644 Base-Backbone interact. energy: 0.084 local terms energy: -191.777206 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -19.960 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -379.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.836810 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -102.868 Base-Backbone interact. energy: 0.644 local terms energy: -170.063023 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -228.129293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.129293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.129293 (E_RNA) where: Base-Base interactions energy: -81.826 where: short stacking energy: -59.377 Base-Backbone interact. energy: -0.212 local terms energy: -146.091797 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -2.364 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -187.473793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.473793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.473793 (E_RNA) where: Base-Base interactions energy: -53.505 where: short stacking energy: -48.886 Base-Backbone interact. energy: -0.462 local terms energy: -133.506732 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: 5.104 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -193.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.962154 (E_RNA) where: Base-Base interactions energy: -70.934 where: short stacking energy: -39.762 Base-Backbone interact. energy: -1.228 local terms energy: -121.800606 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -1.639 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -717.879975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.879975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.879975 (E_RNA) where: Base-Base interactions energy: -461.775 where: short stacking energy: -212.809 Base-Backbone interact. energy: -0.504 local terms energy: -255.601534 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -65.290 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -666.836744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.836744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.836744 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -197.474 Base-Backbone interact. energy: 0.051 local terms energy: -230.922871 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -64.001 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -637.489086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.489086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.489086 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -190.565 Base-Backbone interact. energy: 0.354 local terms energy: -211.331353 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -51.409 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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -625.595114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.595114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.595114 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.695 local terms energy: -215.007779 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -47.527 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -566.678546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.678546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678546 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -154.548 Base-Backbone interact. energy: -1.379 local terms energy: -193.070468 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -40.420 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -540.248061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.248061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.248061 (E_RNA) where: Base-Base interactions energy: -351.758 where: short stacking energy: -166.994 Base-Backbone interact. energy: 3.337 local terms energy: -191.827174 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -48.346 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -390.625219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.625219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.625219 (E_RNA) where: Base-Base interactions energy: -214.290 where: short stacking energy: -116.190 Base-Backbone interact. energy: -1.661 local terms energy: -174.674090 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -24.105 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -229.621350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.621350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.621350 (E_RNA) where: Base-Base interactions energy: -92.061 where: short stacking energy: -77.890 Base-Backbone interact. energy: 0.300 local terms energy: -137.859721 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -8.898 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -196.512797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.512797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.512797 (E_RNA) where: Base-Base interactions energy: -63.297 where: short stacking energy: -52.614 Base-Backbone interact. energy: 0.663 local terms energy: -133.878408 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -13.598 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: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -176.184545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.184545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.184545 (E_RNA) where: Base-Base interactions energy: -65.361 where: short stacking energy: -57.073 Base-Backbone interact. energy: 0.304 local terms energy: -111.127647 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -730.058359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.058359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.058359 (E_RNA) where: Base-Base interactions energy: -491.341 where: short stacking energy: -203.979 Base-Backbone interact. energy: -0.443 local terms energy: -238.274037 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -26.371 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -688.556188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.556188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.556188 (E_RNA) where: Base-Base interactions energy: -452.353 where: short stacking energy: -199.196 Base-Backbone interact. energy: -2.303 local terms energy: -233.900435 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -64.229 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -647.802057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.802057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.802057 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -180.157 Base-Backbone interact. energy: -1.276 local terms energy: -230.670196 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -55.298 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -616.314513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.314513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.314513 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.176 local terms energy: -226.805894 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -60.928 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: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -569.234999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.234999 (E_RNA) where: Base-Base interactions energy: -354.892 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.591 local terms energy: -213.751040 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -53.927 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -558.677887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677887 (E_RNA) where: Base-Base interactions energy: -357.593 where: short stacking energy: -161.624 Base-Backbone interact. energy: -1.337 local terms energy: -199.747825 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -43.798 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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -340.881356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.881356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.881356 (E_RNA) where: Base-Base interactions energy: -173.531 where: short stacking energy: -91.133 Base-Backbone interact. energy: -1.596 local terms energy: -165.754244 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -14.416 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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -208.208766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.208766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.208766 (E_RNA) where: Base-Base interactions energy: -63.852 where: short stacking energy: -57.413 Base-Backbone interact. energy: -1.502 local terms energy: -142.855195 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -8.010 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: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -200.817187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.817187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.817187 (E_RNA) where: Base-Base interactions energy: -52.986 where: short stacking energy: -46.055 Base-Backbone interact. energy: -0.198 local terms energy: -147.632983 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -9.114 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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -180.791576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.791576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.791576 (E_RNA) where: Base-Base interactions energy: -61.879 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.558 local terms energy: -118.353919 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: 9.356 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -725.776999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.776999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.776999 (E_RNA) where: Base-Base interactions energy: -504.935 where: short stacking energy: -218.331 Base-Backbone interact. energy: -0.418 local terms energy: -220.424183 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -65.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -689.024371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.024371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.024371 (E_RNA) where: Base-Base interactions energy: -453.159 where: short stacking energy: -203.941 Base-Backbone interact. energy: -0.188 local terms energy: -235.677765 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -69.107 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -654.937622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.937622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.937622 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -180.442 Base-Backbone interact. energy: -1.519 local terms energy: -222.263694 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -56.318 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -560.267266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267266 (E_RNA) where: Base-Base interactions energy: -365.431 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.708 local terms energy: -194.127580 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -575.423662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.423662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423662 (E_RNA) where: Base-Base interactions energy: -372.307 where: short stacking energy: -163.798 Base-Backbone interact. energy: -2.202 local terms energy: -200.914816 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -47.529 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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -526.444108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.444108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444108 (E_RNA) where: Base-Base interactions energy: -315.026 where: short stacking energy: -157.880 Base-Backbone interact. energy: -1.648 local terms energy: -209.770779 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -56.243 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: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -307.487580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.487580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.487580 (E_RNA) where: Base-Base interactions energy: -146.306 where: short stacking energy: -88.255 Base-Backbone interact. energy: 0.860 local terms energy: -162.042326 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -19.436 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -240.274949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.274949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.274949 (E_RNA) where: Base-Base interactions energy: -90.895 where: short stacking energy: -63.272 Base-Backbone interact. energy: 0.812 local terms energy: -150.192316 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: 0.876 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -218.764388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.764388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.764388 (E_RNA) where: Base-Base interactions energy: -95.341 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.462 local terms energy: -122.960814 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -8.839 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: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -181.774531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.774531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.774531 (E_RNA) where: Base-Base interactions energy: -64.439 where: short stacking energy: -57.027 Base-Backbone interact. energy: 1.629 local terms energy: -118.964924 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: 10.645 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -746.815080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.815080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.815080 (E_RNA) where: Base-Base interactions energy: -502.793 where: short stacking energy: -227.412 Base-Backbone interact. energy: -0.505 local terms energy: -243.516553 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -657.875329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.875329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.875329 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -185.650 Base-Backbone interact. energy: -0.826 local terms energy: -233.925055 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -64.896 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: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -662.725337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.725337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.725337 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -182.803 Base-Backbone interact. energy: -1.456 local terms energy: -234.440278 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -57.964 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: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -523.418172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.418172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.418172 (E_RNA) where: Base-Base interactions energy: -330.428 where: short stacking energy: -137.748 Base-Backbone interact. energy: 0.167 local terms energy: -193.157466 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -40.478 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -564.820398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.820398 (E_RNA) where: Base-Base interactions energy: -364.992 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.212 local terms energy: -199.616622 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.607 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: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -559.022229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.022229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.022229 (E_RNA) where: Base-Base interactions energy: -347.419 where: short stacking energy: -151.754 Base-Backbone interact. energy: -1.489 local terms energy: -210.114520 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -49.522 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -282.350778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.350778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.350778 (E_RNA) where: Base-Base interactions energy: -132.666 where: short stacking energy: -77.993 Base-Backbone interact. energy: -2.432 local terms energy: -147.252735 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -9.676 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -259.927865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.927865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.927865 (E_RNA) where: Base-Base interactions energy: -112.066 where: short stacking energy: -62.569 Base-Backbone interact. energy: 1.276 local terms energy: -149.137732 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -7.348 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -204.001435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.001435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.001435 (E_RNA) where: Base-Base interactions energy: -54.853 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.404 local terms energy: -148.744575 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -29.552 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -201.945439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.945439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.945439 (E_RNA) where: Base-Base interactions energy: -88.244 where: short stacking energy: -55.278 Base-Backbone interact. energy: 0.641 local terms energy: -114.342036 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: 2.865 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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -726.115981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.115981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.115981 (E_RNA) where: Base-Base interactions energy: -483.016 where: short stacking energy: -205.928 Base-Backbone interact. energy: -0.311 local terms energy: -242.788974 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -68.299 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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -674.117769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.117769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.117769 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -193.475 Base-Backbone interact. energy: -1.298 local terms energy: -228.101858 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -62.236 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -652.046947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.046947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.046947 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -179.608 Base-Backbone interact. energy: -1.395 local terms energy: -220.442448 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -52.344 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -513.653509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.653509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.653509 (E_RNA) where: Base-Base interactions energy: -319.818 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.941 local terms energy: -192.894440 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -29.695 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -511.139465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.139465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.139465 (E_RNA) where: Base-Base interactions energy: -310.098 where: short stacking energy: -148.784 Base-Backbone interact. energy: 0.302 local terms energy: -201.343425 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -40.203 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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -539.191307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.191307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.191307 (E_RNA) where: Base-Base interactions energy: -334.691 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.183 local terms energy: -204.317219 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -51.854 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -260.172528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.172528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.172528 (E_RNA) where: Base-Base interactions energy: -126.198 where: short stacking energy: -60.031 Base-Backbone interact. energy: -1.751 local terms energy: -132.224044 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: 4.998 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -292.514203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.514203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.514203 (E_RNA) where: Base-Base interactions energy: -157.591 where: short stacking energy: -86.295 Base-Backbone interact. energy: 1.386 local terms energy: -136.309630 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -199.908232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.908232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.908232 (E_RNA) where: Base-Base interactions energy: -66.690 where: short stacking energy: -56.132 Base-Backbone interact. energy: -1.827 local terms energy: -131.390751 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: 6.908 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -183.398100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.398100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.398100 (E_RNA) where: Base-Base interactions energy: -49.654 where: short stacking energy: -37.648 Base-Backbone interact. energy: 1.444 local terms energy: -135.187995 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: 0.071 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -729.109209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.109209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.109209 (E_RNA) where: Base-Base interactions energy: -483.820 where: short stacking energy: -205.430 Base-Backbone interact. energy: -0.643 local terms energy: -244.646728 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -68.884 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -653.899510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.899510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.899510 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -189.773 Base-Backbone interact. energy: -0.156 local terms energy: -235.159059 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -52.886 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -658.121004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.121004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.121004 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -190.569 Base-Backbone interact. energy: -2.354 local terms energy: -210.088655 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -56.027 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -525.486051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.486051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.486051 (E_RNA) where: Base-Base interactions energy: -322.057 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.805 local terms energy: -202.623678 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -37.020 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.254403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.254403 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -164.847 Base-Backbone interact. energy: 0.261 local terms energy: -211.374178 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -49.252 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -529.550317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550317 (E_RNA) where: Base-Base interactions energy: -343.340 where: short stacking energy: -159.443 Base-Backbone interact. energy: 1.932 local terms energy: -188.142018 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -44.039 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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -297.262120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.262120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.262120 (E_RNA) where: Base-Base interactions energy: -142.678 where: short stacking energy: -91.792 Base-Backbone interact. energy: 0.584 local terms energy: -155.167845 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -15.265 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -264.898856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.898856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.898856 (E_RNA) where: Base-Base interactions energy: -136.019 where: short stacking energy: -73.827 Base-Backbone interact. energy: -2.272 local terms energy: -126.608501 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: 2.267 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: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -193.756734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.756734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.756734 (E_RNA) where: Base-Base interactions energy: -69.174 where: short stacking energy: -34.863 Base-Backbone interact. energy: -1.689 local terms energy: -122.893865 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: 9.963 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -175.939408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.939408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.939408 (E_RNA) where: Base-Base interactions energy: -49.819 where: short stacking energy: -46.016 Base-Backbone interact. energy: -2.788 local terms energy: -123.332499 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: 3.532 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -718.796701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.796701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.796701 (E_RNA) where: Base-Base interactions energy: -471.003 where: short stacking energy: -211.150 Base-Backbone interact. energy: -0.294 local terms energy: -247.500077 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -69.760 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -672.082339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.082339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.082339 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -196.662 Base-Backbone interact. energy: -1.996 local terms energy: -236.846388 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -56.060 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -650.610891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.610891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.610891 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -167.475 Base-Backbone interact. energy: -1.479 local terms energy: -221.559288 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -51.648 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -636.283684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.283684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.283684 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -194.344 Base-Backbone interact. energy: -0.205 local terms energy: -232.745724 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -525.349891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.349891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349891 (E_RNA) where: Base-Base interactions energy: -340.996 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.723 local terms energy: -183.631025 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -32.783 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -555.569423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.569423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569423 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.335 local terms energy: -184.068524 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -48.919 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -289.257680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.257680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.257680 (E_RNA) where: Base-Base interactions energy: -143.004 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.964 local terms energy: -145.289233 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: 3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -278.347761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.347761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.347761 (E_RNA) where: Base-Base interactions energy: -118.876 where: short stacking energy: -68.729 Base-Backbone interact. energy: -1.632 local terms energy: -157.839905 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -7.178 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -233.080842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.080842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.080842 (E_RNA) where: Base-Base interactions energy: -109.386 where: short stacking energy: -59.645 Base-Backbone interact. energy: -0.880 local terms energy: -122.814992 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.635 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -178.088135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.088135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.088135 (E_RNA) where: Base-Base interactions energy: -59.093 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.647 local terms energy: -118.347615 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: 2.736 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -735.781610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.781610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.781610 (E_RNA) where: Base-Base interactions energy: -498.814 where: short stacking energy: -218.390 Base-Backbone interact. energy: 1.492 local terms energy: -238.460184 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -74.484 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -663.371965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.371965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.371965 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -193.098 Base-Backbone interact. energy: -1.029 local terms energy: -226.661631 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -57.346 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: 212 Temperature: 1.000000 Total energy: -639.427179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.427179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.427179 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -197.358 Base-Backbone interact. energy: -0.009 local terms energy: -230.772988 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -64.293 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -653.935002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.935002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.935002 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -190.867 Base-Backbone interact. energy: 0.383 local terms energy: -231.454875 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -59.285 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: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -531.078577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.078577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.078577 (E_RNA) where: Base-Base interactions energy: -344.407 where: short stacking energy: -146.835 Base-Backbone interact. energy: 1.137 local terms energy: -187.808484 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -40.155 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -514.405512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.405512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.405512 (E_RNA) where: Base-Base interactions energy: -317.899 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.055 local terms energy: -196.451468 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -39.203 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -285.192990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.192990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.192990 (E_RNA) where: Base-Base interactions energy: -125.225 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.017 local terms energy: -159.950536 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -290.579741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.579741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.579741 (E_RNA) where: Base-Base interactions energy: -134.147 where: short stacking energy: -82.299 Base-Backbone interact. energy: 1.624 local terms energy: -158.056062 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -1.169 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -233.752737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.752737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.752737 (E_RNA) where: Base-Base interactions energy: -119.615 where: short stacking energy: -74.400 Base-Backbone interact. energy: 1.244 local terms energy: -115.381404 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: 5.308 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -177.040107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.040107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.040107 (E_RNA) where: Base-Base interactions energy: -45.773 where: short stacking energy: -28.606 Base-Backbone interact. energy: -1.147 local terms energy: -130.120311 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: 2.588 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -733.472720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.472720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.472720 (E_RNA) where: Base-Base interactions energy: -476.666 where: short stacking energy: -216.697 Base-Backbone interact. energy: 0.609 local terms energy: -257.415806 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -72.367 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -672.576139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.576139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.576139 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -221.484 Base-Backbone interact. energy: -0.642 local terms energy: -240.179667 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -77.605 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -648.767989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.767989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.767989 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -180.401 Base-Backbone interact. energy: -2.955 local terms energy: -224.883936 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -53.343 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -613.235820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.235820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.235820 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.570 local terms energy: -209.131725 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -46.976 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -529.865526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.865526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.865526 (E_RNA) where: Base-Base interactions energy: -336.671 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.646 local terms energy: -192.547819 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -41.078 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -469.119532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.119532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.119532 (E_RNA) where: Base-Base interactions energy: -291.582 where: short stacking energy: -137.873 Base-Backbone interact. energy: -0.622 local terms energy: -176.916329 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -40.808 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -287.440891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.440891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.440891 (E_RNA) where: Base-Base interactions energy: -139.419 where: short stacking energy: -77.918 Base-Backbone interact. energy: -1.472 local terms energy: -146.550339 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: 3.434 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -262.513126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.513126 (E_RNA) where: Base-Base interactions energy: -116.192 where: short stacking energy: -52.803 Base-Backbone interact. energy: -0.930 local terms energy: -145.390955 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: 4.444 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -263.363968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.363968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.363968 (E_RNA) where: Base-Base interactions energy: -104.310 where: short stacking energy: -63.407 Base-Backbone interact. energy: -0.376 local terms energy: -158.677923 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -7.590 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -185.421625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.421625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.421625 (E_RNA) where: Base-Base interactions energy: -59.984 where: short stacking energy: -25.113 Base-Backbone interact. energy: -0.915 local terms energy: -124.522467 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: 11.078 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -732.358780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.358780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.358780 (E_RNA) where: Base-Base interactions energy: -481.143 where: short stacking energy: -223.684 Base-Backbone interact. energy: -0.084 local terms energy: -251.132387 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -75.218 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: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -647.889702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.889702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.889702 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -193.086 Base-Backbone interact. energy: 2.651 local terms energy: -245.571059 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -61.327 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -646.887542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.887542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.887542 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -178.832 Base-Backbone interact. energy: -1.745 local terms energy: -214.281609 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -52.388 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: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -616.181517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.181517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.181517 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.437 local terms energy: -202.487880 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -43.629 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -535.360492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.360492 (E_RNA) where: Base-Base interactions energy: -333.755 where: short stacking energy: -138.895 Base-Backbone interact. energy: -0.682 local terms energy: -200.923577 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -39.638 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -453.902527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.902527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.902527 (E_RNA) where: Base-Base interactions energy: -269.684 where: short stacking energy: -138.952 Base-Backbone interact. energy: 0.041 local terms energy: -184.259915 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -35.560 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: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -315.348468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.348468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.348468 (E_RNA) where: Base-Base interactions energy: -157.552 where: short stacking energy: -74.169 Base-Backbone interact. energy: -0.419 local terms energy: -157.377544 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -20.781 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -275.951295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.951295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.951295 (E_RNA) where: Base-Base interactions energy: -118.378 where: short stacking energy: -71.519 Base-Backbone interact. energy: 2.414 local terms energy: -159.987104 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -13.327 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: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -211.521961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.521961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.521961 (E_RNA) where: Base-Base interactions energy: -100.333 where: short stacking energy: -42.787 Base-Backbone interact. energy: -0.016 local terms energy: -111.173225 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: 6.512 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: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -181.906551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.906551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.906551 (E_RNA) where: Base-Base interactions energy: -59.826 where: short stacking energy: -57.271 Base-Backbone interact. energy: -0.773 local terms energy: -121.306685 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -5.617 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -716.765446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.765446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.765446 (E_RNA) where: Base-Base interactions energy: -464.368 where: short stacking energy: -216.174 Base-Backbone interact. energy: 1.286 local terms energy: -253.683391 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -71.297 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -667.295613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.295613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.295613 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -190.318 Base-Backbone interact. energy: -1.176 local terms energy: -227.714909 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -57.041 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: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -621.370772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.370772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.370772 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -180.887 Base-Backbone interact. energy: 0.294 local terms energy: -237.729898 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -65.290 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: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -612.034037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.034037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.034037 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -181.851 Base-Backbone interact. energy: -0.802 local terms energy: -196.448877 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -534.764211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.764211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.764211 (E_RNA) where: Base-Base interactions energy: -328.675 where: short stacking energy: -141.769 Base-Backbone interact. energy: -2.209 local terms energy: -203.881007 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -43.011 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -418.985788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.985788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.985788 (E_RNA) where: Base-Base interactions energy: -254.980 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.171 local terms energy: -163.835026 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -274.238578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.238578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.238578 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -57.085 Base-Backbone interact. energy: -3.348 local terms energy: -143.845216 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -274.045293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.045293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.045293 (E_RNA) where: Base-Base interactions energy: -116.512 where: short stacking energy: -77.266 Base-Backbone interact. energy: 3.428 local terms energy: -160.961932 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -7.709 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -224.096277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.096277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.096277 (E_RNA) where: Base-Base interactions energy: -86.460 where: short stacking energy: -53.778 Base-Backbone interact. energy: -0.019 local terms energy: -137.617897 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -4.559 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -183.800925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.800925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.800925 (E_RNA) where: Base-Base interactions energy: -50.856 where: short stacking energy: -49.627 Base-Backbone interact. energy: 0.248 local terms energy: -133.193283 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -6.911 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: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -728.377893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.377893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.377893 (E_RNA) where: Base-Base interactions energy: -472.581 where: short stacking energy: -217.375 Base-Backbone interact. energy: -0.196 local terms energy: -255.600263 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -77.284 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -679.593133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.593133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.593133 (E_RNA) where: Base-Base interactions energy: -449.599 where: short stacking energy: -202.525 Base-Backbone interact. energy: 0.019 local terms energy: -230.013640 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -27.288 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: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -614.248988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.248988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.248988 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.235 local terms energy: -217.349733 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -602.265215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265215 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -171.033 Base-Backbone interact. energy: -1.296 local terms energy: -210.070867 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -53.507 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -522.219004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.219004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.219004 (E_RNA) where: Base-Base interactions energy: -322.626 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.011 local terms energy: -199.582656 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -36.117 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -415.654063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.654063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.654063 (E_RNA) where: Base-Base interactions energy: -234.207 where: short stacking energy: -103.262 Base-Backbone interact. energy: -1.306 local terms energy: -180.141403 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -276.995966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.995966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.995966 (E_RNA) where: Base-Base interactions energy: -118.883 where: short stacking energy: -65.675 Base-Backbone interact. energy: -1.401 local terms energy: -156.712631 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -25.313 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -266.954420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.954420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.954420 (E_RNA) where: Base-Base interactions energy: -109.894 where: short stacking energy: -62.840 Base-Backbone interact. energy: -1.672 local terms energy: -155.389083 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -2.929 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -191.238422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.238422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.238422 (E_RNA) where: Base-Base interactions energy: -56.707 where: short stacking energy: -42.702 Base-Backbone interact. energy: -0.979 local terms energy: -133.552334 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -0.833 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -191.439789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.439789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.439789 (E_RNA) where: Base-Base interactions energy: -56.626 where: short stacking energy: -40.379 Base-Backbone interact. energy: 0.270 local terms energy: -135.083075 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: 2.725 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -731.152623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.152623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.152623 (E_RNA) where: Base-Base interactions energy: -478.526 where: short stacking energy: -220.046 Base-Backbone interact. energy: -1.017 local terms energy: -251.609232 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -73.334 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: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -646.609645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.609645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.609645 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -176.043 Base-Backbone interact. energy: -0.212 local terms energy: -225.709489 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -56.844 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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -636.442563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.442563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.442563 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -177.783 Base-Backbone interact. energy: -1.380 local terms energy: -210.159623 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -49.884 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -603.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736674 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -185.439 Base-Backbone interact. energy: -0.010 local terms energy: -221.718333 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -55.497 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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -514.687811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.687811 (E_RNA) where: Base-Base interactions energy: -326.793 where: short stacking energy: -119.175 Base-Backbone interact. energy: 1.935 local terms energy: -189.829565 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -33.138 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: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -453.496772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.496772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.496772 (E_RNA) where: Base-Base interactions energy: -271.362 where: short stacking energy: -114.192 Base-Backbone interact. energy: -5.776 local terms energy: -176.358733 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -30.269 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -238.053963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.053963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.053963 (E_RNA) where: Base-Base interactions energy: -96.941 where: short stacking energy: -38.317 Base-Backbone interact. energy: -1.362 local terms energy: -139.750821 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: 4.171 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -228.419032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.419032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.419032 (E_RNA) where: Base-Base interactions energy: -92.557 where: short stacking energy: -65.821 Base-Backbone interact. energy: -1.079 local terms energy: -134.783327 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -0.553 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -228.905804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.905804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.905804 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -45.435 Base-Backbone interact. energy: 0.343 local terms energy: -141.904993 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: 6.964 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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -189.175647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.175647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.175647 (E_RNA) where: Base-Base interactions energy: -72.015 where: short stacking energy: -42.269 Base-Backbone interact. energy: 0.094 local terms energy: -117.254760 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: 3.418 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -723.128507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.128507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.128507 (E_RNA) where: Base-Base interactions energy: -478.429 where: short stacking energy: -220.045 Base-Backbone interact. energy: -0.544 local terms energy: -244.155547 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -68.083 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -678.458983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.458983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.458983 (E_RNA) where: Base-Base interactions energy: -446.053 where: short stacking energy: -195.767 Base-Backbone interact. energy: -2.576 local terms energy: -229.829701 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -55.954 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -622.924251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.924251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.924251 (E_RNA) where: Base-Base interactions energy: -396.384 where: short stacking energy: -189.694 Base-Backbone interact. energy: 1.314 local terms energy: -227.854022 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -598.022119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022119 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.744 local terms energy: -210.577991 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -49.817 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -536.314922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314922 (E_RNA) where: Base-Base interactions energy: -348.055 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.552 local terms energy: -187.707830 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -36.199 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -485.984194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.984194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984194 (E_RNA) where: Base-Base interactions energy: -290.766 where: short stacking energy: -130.216 Base-Backbone interact. energy: -0.414 local terms energy: -194.803757 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -33.790 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: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -231.762105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.762105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.762105 (E_RNA) where: Base-Base interactions energy: -80.617 where: short stacking energy: -65.037 Base-Backbone interact. energy: -1.849 local terms energy: -149.295830 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -2.966 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -206.121087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.121087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.121087 (E_RNA) where: Base-Base interactions energy: -68.517 where: short stacking energy: -28.616 Base-Backbone interact. energy: -0.650 local terms energy: -136.954478 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: 3.332 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -193.603599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.603599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.603599 (E_RNA) where: Base-Base interactions energy: -66.978 where: short stacking energy: -51.753 Base-Backbone interact. energy: 1.775 local terms energy: -128.400553 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -25.366 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -249.150799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.150799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.150799 (E_RNA) where: Base-Base interactions energy: -117.771 where: short stacking energy: -69.913 Base-Backbone interact. energy: -0.484 local terms energy: -130.896383 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -728.110116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.110116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.110116 (E_RNA) where: Base-Base interactions energy: -471.606 where: short stacking energy: -216.297 Base-Backbone interact. energy: -0.033 local terms energy: -256.471743 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -78.067 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -645.961997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.961997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.961997 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -200.893 Base-Backbone interact. energy: -0.125 local terms energy: -240.899471 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -67.204 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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -651.355097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.355097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.355097 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -192.988 Base-Backbone interact. energy: -0.428 local terms energy: -229.525133 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -58.204 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -609.291922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.291922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.291922 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -183.865 Base-Backbone interact. energy: -0.664 local terms energy: -199.257187 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -48.334 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -563.559413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.559413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559413 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -135.250 Base-Backbone interact. energy: -1.260 local terms energy: -192.384063 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -43.021 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -460.675734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.675734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.675734 (E_RNA) where: Base-Base interactions energy: -279.770 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.442 local terms energy: -180.463783 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -42.481 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -240.594854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.594854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.594854 (E_RNA) where: Base-Base interactions energy: -91.592 where: short stacking energy: -83.867 Base-Backbone interact. energy: 0.126 local terms energy: -149.128915 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -215.159228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.159228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.159228 (E_RNA) where: Base-Base interactions energy: -81.575 where: short stacking energy: -57.742 Base-Backbone interact. energy: -0.382 local terms energy: -133.202088 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -0.652 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: 219 Temperature: 1.300000 Total energy: -213.769618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.769618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.769618 (E_RNA) where: Base-Base interactions energy: -83.968 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.839 local terms energy: -128.962272 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -14.269 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -230.890488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.890488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.890488 (E_RNA) where: Base-Base interactions energy: -100.584 where: short stacking energy: -65.288 Base-Backbone interact. energy: -0.438 local terms energy: -129.868790 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -4.229 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: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -717.523266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.523266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.523266 (E_RNA) where: Base-Base interactions energy: -464.879 where: short stacking energy: -207.910 Base-Backbone interact. energy: -0.186 local terms energy: -252.458479 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -74.473 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -634.034207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.034207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.034207 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -187.638 Base-Backbone interact. energy: -0.349 local terms energy: -235.690345 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -650.551332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.551332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.551332 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -171.927 Base-Backbone interact. energy: -1.584 local terms energy: -219.714475 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -49.446 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -610.576199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.576199 (E_RNA) where: Base-Base interactions energy: -390.811 where: short stacking energy: -175.415 Base-Backbone interact. energy: -0.179 local terms energy: -219.585903 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -51.853 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -596.852769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.852769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852769 (E_RNA) where: Base-Base interactions energy: -375.551 where: short stacking energy: -170.015 Base-Backbone interact. energy: -1.735 local terms energy: -219.566488 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -435.750031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.750031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.750031 (E_RNA) where: Base-Base interactions energy: -258.743 where: short stacking energy: -103.318 Base-Backbone interact. energy: -0.315 local terms energy: -176.691958 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -29.982 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: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -251.753198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.753198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.753198 (E_RNA) where: Base-Base interactions energy: -90.294 where: short stacking energy: -64.610 Base-Backbone interact. energy: -1.083 local terms energy: -160.376577 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -2.614 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -210.225412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.225412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.225412 (E_RNA) where: Base-Base interactions energy: -75.141 where: short stacking energy: -60.678 Base-Backbone interact. energy: 0.132 local terms energy: -135.216425 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -3.913 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -254.420803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.420803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.420803 (E_RNA) where: Base-Base interactions energy: -110.465 where: short stacking energy: -67.239 Base-Backbone interact. energy: 2.451 local terms energy: -146.406353 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -185.369630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.369630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.369630 (E_RNA) where: Base-Base interactions energy: -56.165 where: short stacking energy: -55.442 Base-Backbone interact. energy: -0.881 local terms energy: -128.324279 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -0.055 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -743.153498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.153498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.153498 (E_RNA) where: Base-Base interactions energy: -498.396 where: short stacking energy: -208.984 Base-Backbone interact. energy: -0.854 local terms energy: -243.902884 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -70.112 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -678.769923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.769923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.769923 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -174.975 Base-Backbone interact. energy: 1.022 local terms energy: -240.137593 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -55.577 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -620.480172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.480172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.480172 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -188.903 Base-Backbone interact. energy: -0.539 local terms energy: -239.293511 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -67.850 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -609.733601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.733601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.733601 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.664 local terms energy: -215.187824 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -47.258 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -591.786480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786480 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.234 local terms energy: -216.679133 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -52.691 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -431.061055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.061055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.061055 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -116.932 Base-Backbone interact. energy: -0.048 local terms energy: -178.650374 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -27.635 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -237.933604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.933604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.933604 (E_RNA) where: Base-Base interactions energy: -102.423 where: short stacking energy: -59.669 Base-Backbone interact. energy: 0.363 local terms energy: -135.873985 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -0.958 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -281.280036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.280036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.280036 (E_RNA) where: Base-Base interactions energy: -133.152 where: short stacking energy: -90.685 Base-Backbone interact. energy: 1.071 local terms energy: -149.199212 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -21.239 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -202.637178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.637178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.637178 (E_RNA) where: Base-Base interactions energy: -80.419 where: short stacking energy: -57.866 Base-Backbone interact. energy: -0.209 local terms energy: -122.009181 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -11.854 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: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -180.773333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.773333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.773333 (E_RNA) where: Base-Base interactions energy: -71.219 where: short stacking energy: -56.455 Base-Backbone interact. energy: -0.168 local terms energy: -109.387007 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: 2.960 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -725.605781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.605781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.605781 (E_RNA) where: Base-Base interactions energy: -478.687 where: short stacking energy: -210.175 Base-Backbone interact. energy: -0.617 local terms energy: -246.302527 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -71.686 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -677.010115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.010115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.010115 (E_RNA) where: Base-Base interactions energy: -438.185 where: short stacking energy: -188.818 Base-Backbone interact. energy: -2.204 local terms energy: -236.621350 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -59.168 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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -603.194389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194389 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -169.727 Base-Backbone interact. energy: -2.153 local terms energy: -228.016188 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -48.653 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -579.974877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974877 (E_RNA) where: Base-Base interactions energy: -370.383 where: short stacking energy: -157.702 Base-Backbone interact. energy: 0.275 local terms energy: -209.866174 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -48.500 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -586.307364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.307364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307364 (E_RNA) where: Base-Base interactions energy: -371.817 where: short stacking energy: -171.219 Base-Backbone interact. energy: 0.705 local terms energy: -215.195737 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -52.994 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -426.500549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.500549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.500549 (E_RNA) where: Base-Base interactions energy: -232.775 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.158 local terms energy: -193.566759 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -34.474 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -292.524826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.524826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.524826 (E_RNA) where: Base-Base interactions energy: -144.038 where: short stacking energy: -74.084 Base-Backbone interact. energy: -1.257 local terms energy: -147.229391 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -6.812 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -216.455743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.455743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.455743 (E_RNA) where: Base-Base interactions energy: -82.025 where: short stacking energy: -39.172 Base-Backbone interact. energy: -1.182 local terms energy: -133.249396 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: 5.124 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -244.299254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.299254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.299254 (E_RNA) where: Base-Base interactions energy: -110.932 where: short stacking energy: -56.112 Base-Backbone interact. energy: -1.861 local terms energy: -131.506555 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: 3.014 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -181.622309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.622309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.622309 (E_RNA) where: Base-Base interactions energy: -47.567 where: short stacking energy: -20.687 Base-Backbone interact. energy: -0.412 local terms energy: -133.643386 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: 7.122 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -739.997914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.997914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.997914 (E_RNA) where: Base-Base interactions energy: -495.043 where: short stacking energy: -219.699 Base-Backbone interact. energy: 0.773 local terms energy: -245.728298 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -77.807 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -681.011492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.011492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.011492 (E_RNA) where: Base-Base interactions energy: -447.975 where: short stacking energy: -189.362 Base-Backbone interact. energy: 0.692 local terms energy: -233.728672 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -60.264 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -620.434011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.434011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.434011 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -178.397 Base-Backbone interact. energy: -0.149 local terms energy: -200.580369 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -55.456 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -591.062714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.062714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062714 (E_RNA) where: Base-Base interactions energy: -377.301 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.814 local terms energy: -212.947023 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -57.995 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -528.660764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.660764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.660764 (E_RNA) where: Base-Base interactions energy: -345.824 where: short stacking energy: -147.163 Base-Backbone interact. energy: 0.500 local terms energy: -183.336980 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -450.856974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.856974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.856974 (E_RNA) where: Base-Base interactions energy: -269.067 where: short stacking energy: -133.262 Base-Backbone interact. energy: -1.074 local terms energy: -180.716703 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -33.066 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -275.797810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.797810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.797810 (E_RNA) where: Base-Base interactions energy: -126.543 where: short stacking energy: -63.894 Base-Backbone interact. energy: -1.148 local terms energy: -148.106523 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -0.937 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: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -265.894714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.894714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.894714 (E_RNA) where: Base-Base interactions energy: -142.492 where: short stacking energy: -67.369 Base-Backbone interact. energy: 2.411 local terms energy: -125.813367 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -6.543 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: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -206.521208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.521208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.521208 (E_RNA) where: Base-Base interactions energy: -90.587 where: short stacking energy: -41.663 Base-Backbone interact. energy: 0.364 local terms energy: -116.298468 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: 5.296 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -180.719277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.719277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.719277 (E_RNA) where: Base-Base interactions energy: -43.268 where: short stacking energy: -27.405 Base-Backbone interact. energy: -3.298 local terms energy: -134.153229 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: 14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -724.589300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.589300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.589300 (E_RNA) where: Base-Base interactions energy: -472.616 where: short stacking energy: -208.908 Base-Backbone interact. energy: -0.930 local terms energy: -251.042921 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -79.748 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -679.690121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.690121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.690121 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -196.936 Base-Backbone interact. energy: -0.192 local terms energy: -236.486812 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -60.767 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -610.679218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.679218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.679218 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -181.603 Base-Backbone interact. energy: 0.752 local terms energy: -222.454722 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -57.359 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: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -584.420398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420398 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.968 local terms energy: -198.390740 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -54.455 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -532.311125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.311125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.311125 (E_RNA) where: Base-Base interactions energy: -338.169 where: short stacking energy: -109.716 Base-Backbone interact. energy: -1.311 local terms energy: -192.831052 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -478.283200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.283200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283200 (E_RNA) where: Base-Base interactions energy: -296.323 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.789 local terms energy: -181.171525 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -32.127 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -320.316538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.316538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.316538 (E_RNA) where: Base-Base interactions energy: -169.000 where: short stacking energy: -90.697 Base-Backbone interact. energy: -1.561 local terms energy: -149.754610 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -17.321 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -268.799530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.799530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.799530 (E_RNA) where: Base-Base interactions energy: -110.280 where: short stacking energy: -60.956 Base-Backbone interact. energy: -1.733 local terms energy: -156.786640 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -9.386 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -209.330037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.330037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.330037 (E_RNA) where: Base-Base interactions energy: -54.229 where: short stacking energy: -31.705 Base-Backbone interact. energy: -0.547 local terms energy: -154.554091 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: 2.629 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: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -202.008925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.008925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.008925 (E_RNA) where: Base-Base interactions energy: -73.816 where: short stacking energy: -43.311 Base-Backbone interact. energy: 0.375 local terms energy: -128.568175 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: 5.535 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -737.105072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.105072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.105072 (E_RNA) where: Base-Base interactions energy: -479.779 where: short stacking energy: -225.073 Base-Backbone interact. energy: 1.294 local terms energy: -258.620019 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -75.164 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: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -681.549427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.549427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.549427 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -195.279 Base-Backbone interact. energy: -0.129 local terms energy: -251.433290 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -64.976 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -625.524094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.524094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.524094 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -183.577 Base-Backbone interact. energy: 0.306 local terms energy: -222.780083 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -561.425158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.425158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.425158 (E_RNA) where: Base-Base interactions energy: -360.603 where: short stacking energy: -134.991 Base-Backbone interact. energy: -1.005 local terms energy: -199.817869 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -36.578 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -568.623274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.623274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.623274 (E_RNA) where: Base-Base interactions energy: -368.300 where: short stacking energy: -163.207 Base-Backbone interact. energy: -1.338 local terms energy: -198.986242 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -30.396 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -457.940351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.940351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.940351 (E_RNA) where: Base-Base interactions energy: -263.099 where: short stacking energy: -124.009 Base-Backbone interact. energy: -0.528 local terms energy: -194.312919 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -38.839 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -315.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.135612 (E_RNA) where: Base-Base interactions energy: -166.247 where: short stacking energy: -108.126 Base-Backbone interact. energy: -2.845 local terms energy: -146.043412 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -16.782 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -224.175187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.175187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.175187 (E_RNA) where: Base-Base interactions energy: -87.083 where: short stacking energy: -59.806 Base-Backbone interact. energy: 0.083 local terms energy: -137.174949 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -1.329 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -207.929621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.929621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.929621 (E_RNA) where: Base-Base interactions energy: -70.575 where: short stacking energy: -43.353 Base-Backbone interact. energy: 0.386 local terms energy: -137.740304 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: 2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -198.566512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.566512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.566512 (E_RNA) where: Base-Base interactions energy: -76.071 where: short stacking energy: -59.919 Base-Backbone interact. energy: 1.340 local terms energy: -123.835585 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -1.951 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -719.577669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.577669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.577669 (E_RNA) where: Base-Base interactions energy: -472.668 where: short stacking energy: -216.441 Base-Backbone interact. energy: -0.490 local terms energy: -246.419568 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -70.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -653.402665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.402665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.402665 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -180.221 Base-Backbone interact. energy: -1.552 local terms energy: -231.579451 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -62.146 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -626.086368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.086368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.086368 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -185.893 Base-Backbone interact. energy: -0.307 local terms energy: -225.993453 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -53.004 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -596.622220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.622220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.622220 (E_RNA) where: Base-Base interactions energy: -385.772 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.471 local terms energy: -210.379601 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -545.633266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.633266 (E_RNA) where: Base-Base interactions energy: -343.086 where: short stacking energy: -143.439 Base-Backbone interact. energy: 0.378 local terms energy: -202.924883 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -49.508 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -464.275638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.275638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.275638 (E_RNA) where: Base-Base interactions energy: -304.519 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.794 local terms energy: -158.963309 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -22.987 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -290.388113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.388113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.388113 (E_RNA) where: Base-Base interactions energy: -141.471 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.089 local terms energy: -148.828307 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -10.045 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -219.629604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.629604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.629604 (E_RNA) where: Base-Base interactions energy: -85.031 where: short stacking energy: -50.319 Base-Backbone interact. energy: 2.252 local terms energy: -136.849849 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -17.009 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -194.665864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.665864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.665864 (E_RNA) where: Base-Base interactions energy: -61.536 where: short stacking energy: -54.988 Base-Backbone interact. energy: 0.221 local terms energy: -133.350518 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: 1.434 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -187.682391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.682391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.682391 (E_RNA) where: Base-Base interactions energy: -72.228 where: short stacking energy: -39.296 Base-Backbone interact. energy: 0.571 local terms energy: -116.025402 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: 9.873 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -746.839875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.839875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.839875 (E_RNA) where: Base-Base interactions energy: -495.939 where: short stacking energy: -224.688 Base-Backbone interact. energy: -0.538 local terms energy: -250.362844 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -79.691 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -661.623668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.623668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.623668 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -186.013 Base-Backbone interact. energy: -0.901 local terms energy: -225.024186 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -56.936 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -644.314987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.314987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.314987 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -180.003 Base-Backbone interact. energy: -0.468 local terms energy: -232.508060 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -56.225 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -588.277630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277630 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.726 local terms energy: -186.345906 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.396 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -551.936566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.936566 (E_RNA) where: Base-Base interactions energy: -347.936 where: short stacking energy: -150.083 Base-Backbone interact. energy: 0.042 local terms energy: -204.042846 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.736 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -476.439574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.439574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.439574 (E_RNA) where: Base-Base interactions energy: -299.640 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.281 local terms energy: -176.518690 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -38.331 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: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -273.137731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.137731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.137731 (E_RNA) where: Base-Base interactions energy: -110.908 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.629 local terms energy: -161.600357 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -27.176 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -210.589920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.589920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.589920 (E_RNA) where: Base-Base interactions energy: -74.742 where: short stacking energy: -59.870 Base-Backbone interact. energy: -0.152 local terms energy: -135.695413 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: 2.150 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -204.918438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.918438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.918438 (E_RNA) where: Base-Base interactions energy: -64.268 where: short stacking energy: -57.457 Base-Backbone interact. energy: 1.558 local terms energy: -142.208411 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: 0.054 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -186.184966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.184966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.184966 (E_RNA) where: Base-Base interactions energy: -54.324 where: short stacking energy: -45.859 Base-Backbone interact. energy: -0.435 local terms energy: -131.426088 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -2.316 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -747.916117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.916117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.916117 (E_RNA) where: Base-Base interactions energy: -483.515 where: short stacking energy: -219.411 Base-Backbone interact. energy: -0.308 local terms energy: -264.093265 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -70.368 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -673.723446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.723446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.723446 (E_RNA) where: Base-Base interactions energy: -441.218 where: short stacking energy: -201.254 Base-Backbone interact. energy: 0.641 local terms energy: -233.147169 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -65.166 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -606.505375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.505375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.505375 (E_RNA) where: Base-Base interactions energy: -382.231 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.223 local terms energy: -224.051296 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -53.946 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: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -611.414907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.414907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414907 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.177 local terms energy: -212.487703 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -44.935 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -470.876595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.876595 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.337 local terms energy: -204.924840 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -27.504 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -526.949431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.949431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.949431 (E_RNA) where: Base-Base interactions energy: -329.620 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.941 local terms energy: -196.388500 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -37.077 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -286.766423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.766423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.766423 (E_RNA) where: Base-Base interactions energy: -140.642 where: short stacking energy: -63.054 Base-Backbone interact. energy: -1.681 local terms energy: -144.443527 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -16.511 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -194.723076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.723076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.723076 (E_RNA) where: Base-Base interactions energy: -63.623 where: short stacking energy: -47.530 Base-Backbone interact. energy: -0.557 local terms energy: -130.542416 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: 8.130 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -191.683344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.683344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.683344 (E_RNA) where: Base-Base interactions energy: -64.626 where: short stacking energy: -43.328 Base-Backbone interact. energy: 1.425 local terms energy: -128.483153 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: 6.642 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -174.607343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.607343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.607343 (E_RNA) where: Base-Base interactions energy: -60.523 where: short stacking energy: -41.313 Base-Backbone interact. energy: 0.016 local terms energy: -114.100308 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: 5.896 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -735.712976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.712976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.712976 (E_RNA) where: Base-Base interactions energy: -489.788 where: short stacking energy: -219.043 Base-Backbone interact. energy: -0.695 local terms energy: -245.229781 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -72.078 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -664.265624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.265624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.265624 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -182.492 Base-Backbone interact. energy: -0.785 local terms energy: -238.635021 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -66.309 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -612.751004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.751004 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -168.440 Base-Backbone interact. energy: 0.159 local terms energy: -215.309878 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -61.266 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: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -603.337822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.337822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.337822 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -158.317 Base-Backbone interact. energy: 0.081 local terms energy: -199.095108 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -461.217837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.217837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.217837 (E_RNA) where: Base-Base interactions energy: -262.776 where: short stacking energy: -132.988 Base-Backbone interact. energy: -2.075 local terms energy: -196.366677 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -34.919 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: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -544.894269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.894269 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.393 local terms energy: -200.448545 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -41.870 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: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -273.634726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.634726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.634726 (E_RNA) where: Base-Base interactions energy: -117.687 where: short stacking energy: -64.163 Base-Backbone interact. energy: -2.052 local terms energy: -153.895550 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -9.429 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -206.129309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.129309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.129309 (E_RNA) where: Base-Base interactions energy: -88.548 where: short stacking energy: -51.178 Base-Backbone interact. energy: -1.915 local terms energy: -115.666584 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: 10.325 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -205.753188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.753188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.753188 (E_RNA) where: Base-Base interactions energy: -64.597 where: short stacking energy: -51.545 Base-Backbone interact. energy: 0.371 local terms energy: -141.526777 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -1.471 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -174.040217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.040217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.040217 (E_RNA) where: Base-Base interactions energy: -65.844 where: short stacking energy: -57.114 Base-Backbone interact. energy: -0.818 local terms energy: -107.377780 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: 8.623 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -752.968690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.968690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.968690 (E_RNA) where: Base-Base interactions energy: -497.028 where: short stacking energy: -218.656 Base-Backbone interact. energy: -0.658 local terms energy: -255.283107 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -71.346 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -640.696208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.696208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.696208 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -163.572 Base-Backbone interact. energy: -1.088 local terms energy: -223.043631 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -57.164 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -596.105396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105396 (E_RNA) where: Base-Base interactions energy: -371.120 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.870 local terms energy: -224.115390 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -52.475 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -599.224166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.224166 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -168.300 Base-Backbone interact. energy: 0.188 local terms energy: -212.246656 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -51.979 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: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -592.860436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860436 (E_RNA) where: Base-Base interactions energy: -390.405 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.180 local terms energy: -202.275312 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -47.025 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: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -448.707584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.707584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.707584 (E_RNA) where: Base-Base interactions energy: -269.383 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.332 local terms energy: -178.992586 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -34.797 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: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -282.876730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.876730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.876730 (E_RNA) where: Base-Base interactions energy: -153.308 where: short stacking energy: -76.805 Base-Backbone interact. energy: 4.695 local terms energy: -134.263552 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -3.451 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -232.196473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.196473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.196473 (E_RNA) where: Base-Base interactions energy: -83.484 where: short stacking energy: -61.549 Base-Backbone interact. energy: 1.990 local terms energy: -150.701833 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -209.567516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.567516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.567516 (E_RNA) where: Base-Base interactions energy: -57.891 where: short stacking energy: -45.163 Base-Backbone interact. energy: -0.749 local terms energy: -150.927051 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -5.468 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: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -191.989763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.989763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.989763 (E_RNA) where: Base-Base interactions energy: -65.905 where: short stacking energy: -35.257 Base-Backbone interact. energy: -1.888 local terms energy: -124.197165 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: 6.921 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -749.306535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.306535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.306535 (E_RNA) where: Base-Base interactions energy: -497.509 where: short stacking energy: -216.472 Base-Backbone interact. energy: -0.684 local terms energy: -251.112869 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -73.253 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -645.215236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.215236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.215236 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -192.882 Base-Backbone interact. energy: 0.442 local terms energy: -227.800424 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -57.897 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -591.318220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318220 (E_RNA) where: Base-Base interactions energy: -377.534 where: short stacking energy: -180.934 Base-Backbone interact. energy: 0.004 local terms energy: -213.788605 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -54.350 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: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -606.969530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.969530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969530 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.513 local terms energy: -195.646840 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -42.695 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -591.673743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673743 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -158.453 Base-Backbone interact. energy: -1.548 local terms energy: -205.801688 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -48.995 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -446.176244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.176244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.176244 (E_RNA) where: Base-Base interactions energy: -251.038 where: short stacking energy: -126.894 Base-Backbone interact. energy: -0.170 local terms energy: -194.968592 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -35.158 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -310.636489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.636489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.636489 (E_RNA) where: Base-Base interactions energy: -171.590 where: short stacking energy: -67.982 Base-Backbone interact. energy: -2.736 local terms energy: -136.309860 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -4.887 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -221.460789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.460789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.460789 (E_RNA) where: Base-Base interactions energy: -76.375 where: short stacking energy: -51.833 Base-Backbone interact. energy: 2.380 local terms energy: -147.465295 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -209.979730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.979730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.979730 (E_RNA) where: Base-Base interactions energy: -79.105 where: short stacking energy: -50.560 Base-Backbone interact. energy: -1.765 local terms energy: -129.110052 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: 4.352 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -191.180892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.180892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.180892 (E_RNA) where: Base-Base interactions energy: -65.404 where: short stacking energy: -53.938 Base-Backbone interact. energy: -1.032 local terms energy: -124.745192 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: 3.874 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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -735.764392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.764392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.764392 (E_RNA) where: Base-Base interactions energy: -486.746 where: short stacking energy: -213.183 Base-Backbone interact. energy: -1.031 local terms energy: -247.987481 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -72.864 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: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -647.454394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.454394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.454394 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -186.512 Base-Backbone interact. energy: -1.206 local terms energy: -211.904542 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -59.236 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: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -617.065527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.065527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.065527 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.692 local terms energy: -206.070224 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -39.580 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -585.831146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831146 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.798 local terms energy: -216.852657 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -53.983 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: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -540.520433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.520433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520433 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -149.740 Base-Backbone interact. energy: 4.270 local terms energy: -222.587931 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -50.961 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -459.232241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.232241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.232241 (E_RNA) where: Base-Base interactions energy: -258.559 where: short stacking energy: -130.540 Base-Backbone interact. energy: -1.216 local terms energy: -199.458073 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -40.637 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -286.226325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.226325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.226325 (E_RNA) where: Base-Base interactions energy: -137.563 where: short stacking energy: -76.913 Base-Backbone interact. energy: -2.083 local terms energy: -146.579549 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -223.715154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.715154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.715154 (E_RNA) where: Base-Base interactions energy: -97.252 where: short stacking energy: -60.230 Base-Backbone interact. energy: -1.257 local terms energy: -125.205835 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -1.315 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -266.423731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.423731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.423731 (E_RNA) where: Base-Base interactions energy: -126.309 where: short stacking energy: -75.573 Base-Backbone interact. energy: 0.181 local terms energy: -140.296057 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -5.018 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: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -180.060836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.060836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.060836 (E_RNA) where: Base-Base interactions energy: -53.353 where: short stacking energy: -36.330 Base-Backbone interact. energy: 3.686 local terms energy: -130.394385 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: 5.059 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -737.459735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.459735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.459735 (E_RNA) where: Base-Base interactions energy: -479.767 where: short stacking energy: -213.263 Base-Backbone interact. energy: -0.796 local terms energy: -256.896529 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -70.477 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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -656.155261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.155261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.155261 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -179.266 Base-Backbone interact. energy: -0.534 local terms energy: -216.823167 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -56.248 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: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -626.970208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.970208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.970208 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -174.248 Base-Backbone interact. energy: -0.748 local terms energy: -212.222602 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -45.585 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -594.134497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.134497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134497 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -190.875 Base-Backbone interact. energy: 0.400 local terms energy: -208.255147 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -56.109 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: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -533.943553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943553 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -147.752 Base-Backbone interact. energy: -1.138 local terms energy: -191.701363 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -51.748 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -457.318727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.318727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.318727 (E_RNA) where: Base-Base interactions energy: -274.794 where: short stacking energy: -117.647 Base-Backbone interact. energy: -1.064 local terms energy: -181.460595 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -32.206 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -302.253772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.253772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.253772 (E_RNA) where: Base-Base interactions energy: -148.392 where: short stacking energy: -97.403 Base-Backbone interact. energy: 1.443 local terms energy: -155.304831 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -23.235 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -231.472117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.472117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.472117 (E_RNA) where: Base-Base interactions energy: -94.346 where: short stacking energy: -56.390 Base-Backbone interact. energy: 1.159 local terms energy: -138.285620 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -6.008 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -184.952270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.952270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.952270 (E_RNA) where: Base-Base interactions energy: -56.733 where: short stacking energy: -51.213 Base-Backbone interact. energy: 6.008 local terms energy: -134.226747 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: 3.861 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -205.487133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.487133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.487133 (E_RNA) where: Base-Base interactions energy: -90.620 where: short stacking energy: -52.663 Base-Backbone interact. energy: 2.284 local terms energy: -117.151139 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: 5.579 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -734.351951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.351951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.351951 (E_RNA) where: Base-Base interactions energy: -492.087 where: short stacking energy: -209.284 Base-Backbone interact. energy: -0.485 local terms energy: -241.779813 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -29.231 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -636.842749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.842749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.842749 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.259 local terms energy: -229.097657 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -58.934 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -624.022134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.022134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.022134 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -194.085 Base-Backbone interact. energy: 1.308 local terms energy: -218.598421 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -64.692 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -611.644697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.644697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.644697 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -171.141 Base-Backbone interact. energy: 0.321 local terms energy: -199.375163 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -551.407023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.407023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.407023 (E_RNA) where: Base-Base interactions energy: -351.949 where: short stacking energy: -163.210 Base-Backbone interact. energy: -1.208 local terms energy: -198.249896 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -42.120 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -469.372060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.372060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.372060 (E_RNA) where: Base-Base interactions energy: -287.577 where: short stacking energy: -129.441 Base-Backbone interact. energy: 0.093 local terms energy: -181.887799 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -36.778 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -321.090559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.090559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.090559 (E_RNA) where: Base-Base interactions energy: -171.189 where: short stacking energy: -86.401 Base-Backbone interact. energy: -1.280 local terms energy: -148.621522 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -231.783738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.783738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.783738 (E_RNA) where: Base-Base interactions energy: -81.894 where: short stacking energy: -66.664 Base-Backbone interact. energy: -0.351 local terms energy: -149.538514 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -5.225 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -213.223493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.223493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.223493 (E_RNA) where: Base-Base interactions energy: -57.091 where: short stacking energy: -53.582 Base-Backbone interact. energy: -0.594 local terms energy: -155.538297 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -3.463 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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -183.861092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.861092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.861092 (E_RNA) where: Base-Base interactions energy: -60.155 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.997 local terms energy: -122.709002 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: 2.597 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -733.111268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.111268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.111268 (E_RNA) where: Base-Base interactions energy: -486.534 where: short stacking energy: -220.069 Base-Backbone interact. energy: 0.068 local terms energy: -246.645321 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -74.618 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -628.527436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.527436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.527436 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.481 local terms energy: -217.572490 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -59.850 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -657.226365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.226365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.226365 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -200.688 Base-Backbone interact. energy: -0.559 local terms energy: -242.395691 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -60.229 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: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -606.723174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.723174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723174 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.496 local terms energy: -227.282330 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -56.207 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: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -590.214605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.214605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214605 (E_RNA) where: Base-Base interactions energy: -384.195 where: short stacking energy: -150.146 Base-Backbone interact. energy: -0.509 local terms energy: -205.510664 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -46.054 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: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -489.434060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.434060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.434060 (E_RNA) where: Base-Base interactions energy: -309.331 where: short stacking energy: -135.047 Base-Backbone interact. energy: -2.922 local terms energy: -177.181216 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -341.696585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.696585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.696585 (E_RNA) where: Base-Base interactions energy: -182.677 where: short stacking energy: -88.521 Base-Backbone interact. energy: 0.421 local terms energy: -159.440263 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -11.108 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -214.964609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.964609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.964609 (E_RNA) where: Base-Base interactions energy: -78.172 where: short stacking energy: -46.811 Base-Backbone interact. energy: -1.513 local terms energy: -135.280111 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: 6.267 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -199.194261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.194261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.194261 (E_RNA) where: Base-Base interactions energy: -79.324 where: short stacking energy: -54.112 Base-Backbone interact. energy: -0.726 local terms energy: -119.143586 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -7.487 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -194.336723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.336723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.336723 (E_RNA) where: Base-Base interactions energy: -59.545 where: short stacking energy: -53.767 Base-Backbone interact. energy: 2.687 local terms energy: -137.479151 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -5.149 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -732.241346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.241346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.241346 (E_RNA) where: Base-Base interactions energy: -469.405 where: short stacking energy: -221.908 Base-Backbone interact. energy: 0.476 local terms energy: -263.312478 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -74.769 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -663.645428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.645428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.645428 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.986 local terms energy: -222.840067 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -57.675 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -627.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.885795 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -181.547 Base-Backbone interact. energy: -0.552 local terms energy: -220.789371 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -55.815 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -606.297070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.297070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.297070 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.084 local terms energy: -215.075168 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -589.419927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419927 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -158.489 Base-Backbone interact. energy: -3.109 local terms energy: -197.726125 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -37.859 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -463.163135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.163135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.163135 (E_RNA) where: Base-Base interactions energy: -270.905 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.599 local terms energy: -191.659283 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -35.452 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -410.561795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.561795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.561795 (E_RNA) where: Base-Base interactions energy: -233.595 where: short stacking energy: -103.143 Base-Backbone interact. energy: 0.780 local terms energy: -177.746599 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -21.981 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: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -202.265740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.265740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.265740 (E_RNA) where: Base-Base interactions energy: -62.180 where: short stacking energy: -61.141 Base-Backbone interact. energy: -0.438 local terms energy: -139.647105 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: 1.454 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -210.464003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.464003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.464003 (E_RNA) where: Base-Base interactions energy: -79.810 where: short stacking energy: -51.860 Base-Backbone interact. energy: -0.606 local terms energy: -130.048629 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: 6.125 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -192.491785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.491785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.491785 (E_RNA) where: Base-Base interactions energy: -72.860 where: short stacking energy: -50.496 Base-Backbone interact. energy: -1.242 local terms energy: -118.389882 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.005 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -740.300743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.300743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.300743 (E_RNA) where: Base-Base interactions energy: -484.766 where: short stacking energy: -226.623 Base-Backbone interact. energy: 0.428 local terms energy: -255.963201 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -71.157 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -659.900944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.900944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.900944 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -180.337 Base-Backbone interact. energy: -1.171 local terms energy: -231.657123 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -62.940 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -607.260279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.260279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.260279 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.391 local terms energy: -227.277622 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -56.760 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: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -617.753704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.753704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.753704 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -166.867 Base-Backbone interact. energy: 0.213 local terms energy: -219.404989 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -53.114 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -568.142396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.142396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.142396 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.497 local terms energy: -198.837998 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -44.657 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: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -430.616106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.616106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.616106 (E_RNA) where: Base-Base interactions energy: -259.657 where: short stacking energy: -113.413 Base-Backbone interact. energy: -1.719 local terms energy: -169.240370 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -26.447 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -434.560179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.560179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.560179 (E_RNA) where: Base-Base interactions energy: -273.447 where: short stacking energy: -118.274 Base-Backbone interact. energy: 1.153 local terms energy: -162.266258 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -23.565 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: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -195.243461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.243461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.243461 (E_RNA) where: Base-Base interactions energy: -74.068 where: short stacking energy: -59.494 Base-Backbone interact. energy: -2.846 local terms energy: -118.329530 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: 4.071 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -205.972939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.972939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.972939 (E_RNA) where: Base-Base interactions energy: -80.977 where: short stacking energy: -37.734 Base-Backbone interact. energy: 0.194 local terms energy: -125.190074 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: 7.988 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -189.024158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.024158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.024158 (E_RNA) where: Base-Base interactions energy: -76.352 where: short stacking energy: -53.494 Base-Backbone interact. energy: 1.510 local terms energy: -114.181813 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: 0.355 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -735.776494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.776494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.776494 (E_RNA) where: Base-Base interactions energy: -480.480 where: short stacking energy: -206.362 Base-Backbone interact. energy: -0.442 local terms energy: -254.855197 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -75.174 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -693.894686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.894686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.894686 (E_RNA) where: Base-Base interactions energy: -453.416 where: short stacking energy: -194.105 Base-Backbone interact. energy: -1.254 local terms energy: -239.224765 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -66.770 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -649.740913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.740913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.740913 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.909 local terms energy: -225.158423 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -65.946 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -582.023424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023424 (E_RNA) where: Base-Base interactions energy: -374.893 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.545 local terms energy: -206.585322 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -44.208 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -564.952644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.952644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952644 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -151.082 Base-Backbone interact. energy: 0.509 local terms energy: -181.729479 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -400.314193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.314193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.314193 (E_RNA) where: Base-Base interactions energy: -231.428 where: short stacking energy: -110.477 Base-Backbone interact. energy: 0.117 local terms energy: -169.003092 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -22.849 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -389.950269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.950269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.950269 (E_RNA) where: Base-Base interactions energy: -236.932 where: short stacking energy: -111.684 Base-Backbone interact. energy: 0.097 local terms energy: -153.115105 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -26.478 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -208.787801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.787801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.787801 (E_RNA) where: Base-Base interactions energy: -86.255 where: short stacking energy: -53.827 Base-Backbone interact. energy: 3.745 local terms energy: -126.277855 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: 7.212 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -230.649043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.649043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.649043 (E_RNA) where: Base-Base interactions energy: -92.002 where: short stacking energy: -46.850 Base-Backbone interact. energy: -0.883 local terms energy: -137.764067 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: 2.813 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -199.460178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.460178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.460178 (E_RNA) where: Base-Base interactions energy: -79.866 where: short stacking energy: -57.820 Base-Backbone interact. energy: 2.101 local terms energy: -121.696131 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: 4.824 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -741.067121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.067121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.067121 (E_RNA) where: Base-Base interactions energy: -484.733 where: short stacking energy: -223.186 Base-Backbone interact. energy: 0.215 local terms energy: -256.548997 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -74.103 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -669.700126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.700126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.700126 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -189.292 Base-Backbone interact. energy: -0.526 local terms energy: -233.233458 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -59.726 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -634.608268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.608268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.608268 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.848 local terms energy: -234.153722 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -64.581 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: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -615.749744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.749744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.749744 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.953 local terms energy: -220.537979 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -52.083 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -572.285416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285416 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -134.053 Base-Backbone interact. energy: -1.725 local terms energy: -179.927914 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -29.550 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: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -414.253880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.253880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.253880 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -92.345 Base-Backbone interact. energy: -1.260 local terms energy: -174.985540 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -20.224 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -402.264654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.264654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.264654 (E_RNA) where: Base-Base interactions energy: -222.953 where: short stacking energy: -99.981 Base-Backbone interact. energy: 0.338 local terms energy: -179.649786 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -20.675 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: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -260.627856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.627856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.627856 (E_RNA) where: Base-Base interactions energy: -127.375 where: short stacking energy: -61.537 Base-Backbone interact. energy: -0.606 local terms energy: -132.646087 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: 4.835 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -191.545835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.545835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.545835 (E_RNA) where: Base-Base interactions energy: -62.468 where: short stacking energy: -56.923 Base-Backbone interact. energy: 1.413 local terms energy: -130.491397 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -5.088 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: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -180.680798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.680798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.680798 (E_RNA) where: Base-Base interactions energy: -76.201 where: short stacking energy: -55.537 Base-Backbone interact. energy: 0.775 local terms energy: -105.254512 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: 2.743 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -738.410677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.410677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.410677 (E_RNA) where: Base-Base interactions energy: -491.273 where: short stacking energy: -205.561 Base-Backbone interact. energy: -0.391 local terms energy: -246.747436 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -73.434 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -655.375216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.375216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.375216 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -180.131 Base-Backbone interact. energy: -1.300 local terms energy: -237.690942 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -64.469 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -652.962537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.962537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.962537 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.486 local terms energy: -218.082552 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -54.769 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -611.074535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.074535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.074535 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -166.483 Base-Backbone interact. energy: 0.036 local terms energy: -218.777877 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -53.010 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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -549.729898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.729898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729898 (E_RNA) where: Base-Base interactions energy: -371.760 where: short stacking energy: -150.806 Base-Backbone interact. energy: 2.056 local terms energy: -180.026185 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -36.383 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -422.843602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.843602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.843602 (E_RNA) where: Base-Base interactions energy: -250.353 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.037 local terms energy: -172.453305 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -383.860153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.860153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.860153 (E_RNA) where: Base-Base interactions energy: -215.910 where: short stacking energy: -93.181 Base-Backbone interact. energy: 1.991 local terms energy: -169.940404 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -16.195 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -256.821622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.821622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.821622 (E_RNA) where: Base-Base interactions energy: -113.811 where: short stacking energy: -70.345 Base-Backbone interact. energy: -0.830 local terms energy: -142.180804 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -8.046 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -203.479922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.479922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.479922 (E_RNA) where: Base-Base interactions energy: -88.670 where: short stacking energy: -57.736 Base-Backbone interact. energy: 1.361 local terms energy: -116.171024 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: 3.051 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -189.611831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.611831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.611831 (E_RNA) where: Base-Base interactions energy: -65.109 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.321 local terms energy: -124.181700 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -1.611 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -743.695123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.695123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.695123 (E_RNA) where: Base-Base interactions energy: -494.569 where: short stacking energy: -207.519 Base-Backbone interact. energy: -0.738 local terms energy: -248.387817 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -73.720 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -638.630560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.630560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.630560 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -165.141 Base-Backbone interact. energy: -1.129 local terms energy: -213.696665 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -51.297 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -638.416703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.416703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.416703 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -199.585 Base-Backbone interact. energy: -0.993 local terms energy: -222.166000 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -62.836 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -604.282110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.282110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282110 (E_RNA) where: Base-Base interactions energy: -392.412 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.442 local terms energy: -211.427631 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -57.603 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -546.777165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.777165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.777165 (E_RNA) where: Base-Base interactions energy: -360.070 where: short stacking energy: -128.700 Base-Backbone interact. energy: -2.126 local terms energy: -184.580906 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -30.233 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: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -414.153893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.153893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.153893 (E_RNA) where: Base-Base interactions energy: -249.570 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.837 local terms energy: -163.746373 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -21.078 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -381.420337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.420337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.420337 (E_RNA) where: Base-Base interactions energy: -217.595 where: short stacking energy: -107.937 Base-Backbone interact. energy: 0.720 local terms energy: -164.545594 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -22.376 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -275.504613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.504613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.504613 (E_RNA) where: Base-Base interactions energy: -140.463 where: short stacking energy: -78.700 Base-Backbone interact. energy: -1.741 local terms energy: -133.300619 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -9.918 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -192.164446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.164446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.164446 (E_RNA) where: Base-Base interactions energy: -60.081 where: short stacking energy: -57.127 Base-Backbone interact. energy: -0.767 local terms energy: -131.317218 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -2.905 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -182.963066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.963066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.963066 (E_RNA) where: Base-Base interactions energy: -48.656 where: short stacking energy: -44.417 Base-Backbone interact. energy: 2.154 local terms energy: -136.461092 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -4.872 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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -746.774951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.774951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.774951 (E_RNA) where: Base-Base interactions energy: -512.797 where: short stacking energy: -217.122 Base-Backbone interact. energy: -0.549 local terms energy: -233.428802 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -66.328 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -655.328980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.328980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.328980 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -180.093 Base-Backbone interact. energy: 0.324 local terms energy: -216.841099 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -56.669 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -640.053548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.053548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.053548 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -177.513 Base-Backbone interact. energy: -0.172 local terms energy: -227.355682 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -60.442 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: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -630.756104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.756104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.756104 (E_RNA) where: Base-Base interactions energy: -397.966 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.099 local terms energy: -232.691231 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -567.343581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343581 (E_RNA) where: Base-Base interactions energy: -365.185 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.656 local terms energy: -201.502165 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -41.769 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -411.841509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.841509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.841509 (E_RNA) where: Base-Base interactions energy: -231.820 where: short stacking energy: -103.593 Base-Backbone interact. energy: -1.220 local terms energy: -178.801573 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -29.487 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -423.747863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.747863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.747863 (E_RNA) where: Base-Base interactions energy: -244.238 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.433 local terms energy: -179.076749 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -32.900 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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -265.219141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.219141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.219141 (E_RNA) where: Base-Base interactions energy: -133.837 where: short stacking energy: -79.387 Base-Backbone interact. energy: 0.514 local terms energy: -131.895987 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: 0.402 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -191.454984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.454984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.454984 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -42.219 Base-Backbone interact. energy: -0.660 local terms energy: -135.404217 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: 7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -199.005470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.005470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.005470 (E_RNA) where: Base-Base interactions energy: -65.119 where: short stacking energy: -59.517 Base-Backbone interact. energy: 0.803 local terms energy: -134.688845 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: 0.225 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -730.870446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.870446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.870446 (E_RNA) where: Base-Base interactions energy: -493.347 where: short stacking energy: -197.014 Base-Backbone interact. energy: -2.031 local terms energy: -235.492337 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -60.820 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -682.551634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.551634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.551634 (E_RNA) where: Base-Base interactions energy: -448.957 where: short stacking energy: -194.379 Base-Backbone interact. energy: 0.745 local terms energy: -234.339462 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -64.465 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: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -645.676292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.676292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.676292 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -171.363 Base-Backbone interact. energy: 1.631 local terms energy: -225.876906 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -55.939 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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -590.082083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.082083 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.581 local terms energy: -210.072542 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -581.183113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.183113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.183113 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -150.243 Base-Backbone interact. energy: -1.197 local terms energy: -194.893526 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -39.103 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -414.912410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.912410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.912410 (E_RNA) where: Base-Base interactions energy: -239.385 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.281 local terms energy: -175.246105 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -29.103 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -398.119539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.119539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.119539 (E_RNA) where: Base-Base interactions energy: -249.083 where: short stacking energy: -117.634 Base-Backbone interact. energy: -0.092 local terms energy: -148.944436 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -22.745 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: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -300.470555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.470555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.470555 (E_RNA) where: Base-Base interactions energy: -156.483 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.620 local terms energy: -143.366763 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -17.092 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -201.835710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.835710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.835710 (E_RNA) where: Base-Base interactions energy: -66.524 where: short stacking energy: -50.385 Base-Backbone interact. energy: 0.950 local terms energy: -136.262184 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: 2.342 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -180.426944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.426944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.426944 (E_RNA) where: Base-Base interactions energy: -54.375 where: short stacking energy: -43.620 Base-Backbone interact. energy: -0.326 local terms energy: -125.725954 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: 6.579 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -734.042228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.042228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.042228 (E_RNA) where: Base-Base interactions energy: -487.726 where: short stacking energy: -220.607 Base-Backbone interact. energy: -0.505 local terms energy: -245.811557 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -74.417 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -672.108405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.108405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.108405 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -203.518 Base-Backbone interact. energy: 0.224 local terms energy: -229.674328 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -67.789 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -659.714215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.714215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.714215 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -175.902 Base-Backbone interact. energy: -1.703 local terms energy: -227.430129 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -55.049 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -597.164480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.164480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.164480 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.191 local terms energy: -209.949073 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.169 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: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -550.764376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.764376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.764376 (E_RNA) where: Base-Base interactions energy: -340.855 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.656 local terms energy: -209.252587 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -43.023 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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -433.116607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.116607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.116607 (E_RNA) where: Base-Base interactions energy: -244.747 where: short stacking energy: -125.720 Base-Backbone interact. energy: 0.532 local terms energy: -188.901615 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -31.887 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -392.318800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.318800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.318800 (E_RNA) where: Base-Base interactions energy: -237.407 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.046 local terms energy: -154.865323 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -13.755 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: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -265.667607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.667607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.667607 (E_RNA) where: Base-Base interactions energy: -113.382 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.518 local terms energy: -151.767813 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -5.285 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -216.858549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.858549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.858549 (E_RNA) where: Base-Base interactions energy: -77.056 where: short stacking energy: -62.640 Base-Backbone interact. energy: -2.782 local terms energy: -137.021291 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -186.533813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.533813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.533813 (E_RNA) where: Base-Base interactions energy: -69.584 where: short stacking energy: -60.764 Base-Backbone interact. energy: 2.169 local terms energy: -119.118603 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: 10.340 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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -726.777865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.777865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.777865 (E_RNA) where: Base-Base interactions energy: -485.554 where: short stacking energy: -210.649 Base-Backbone interact. energy: -0.480 local terms energy: -240.743869 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -70.191 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -672.189693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.189693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.189693 (E_RNA) where: Base-Base interactions energy: -453.288 where: short stacking energy: -193.245 Base-Backbone interact. energy: 0.576 local terms energy: -219.478208 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -64.047 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -634.138837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.138837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.138837 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -159.800 Base-Backbone interact. energy: 0.188 local terms energy: -228.122874 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -597.845884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.845884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845884 (E_RNA) where: Base-Base interactions energy: -366.179 where: short stacking energy: -171.396 Base-Backbone interact. energy: 0.373 local terms energy: -232.039610 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -59.600 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: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -560.633096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.633096 (E_RNA) where: Base-Base interactions energy: -357.605 where: short stacking energy: -149.289 Base-Backbone interact. energy: -1.130 local terms energy: -201.898258 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -38.661 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -416.598783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.598783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.598783 (E_RNA) where: Base-Base interactions energy: -247.674 where: short stacking energy: -99.912 Base-Backbone interact. energy: -1.180 local terms energy: -167.744280 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -7.410 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: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -403.246399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.246399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.246399 (E_RNA) where: Base-Base interactions energy: -232.788 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.488 local terms energy: -169.971040 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -280.430059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.430059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.430059 (E_RNA) where: Base-Base interactions energy: -131.804 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.707 local terms energy: -147.919250 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -11.846 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -197.726816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.726816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.726816 (E_RNA) where: Base-Base interactions energy: -76.606 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.545 local terms energy: -120.575613 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -0.391 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -197.456642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.456642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.456642 (E_RNA) where: Base-Base interactions energy: -63.935 where: short stacking energy: -61.125 Base-Backbone interact. energy: 2.132 local terms energy: -135.653512 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -2.508 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: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -740.923488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.923488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.923488 (E_RNA) where: Base-Base interactions energy: -496.712 where: short stacking energy: -224.861 Base-Backbone interact. energy: -0.495 local terms energy: -243.715892 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -73.069 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -668.030118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.030118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.030118 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -200.582 Base-Backbone interact. energy: -0.299 local terms energy: -240.949714 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -63.404 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -622.541258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.541258 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -180.726 Base-Backbone interact. energy: -0.991 local terms energy: -239.288469 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -64.315 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: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -603.293657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.293657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.293657 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.489 local terms energy: -215.064946 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -591.596897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596897 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.443 local terms energy: -211.465237 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -433.987593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.987593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.987593 (E_RNA) where: Base-Base interactions energy: -259.115 where: short stacking energy: -113.019 Base-Backbone interact. energy: -1.854 local terms energy: -173.019170 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -22.012 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -365.194525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.194525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.194525 (E_RNA) where: Base-Base interactions energy: -210.783 where: short stacking energy: -97.259 Base-Backbone interact. energy: 0.386 local terms energy: -154.796949 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -15.231 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -273.393299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.393299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.393299 (E_RNA) where: Base-Base interactions energy: -129.595 where: short stacking energy: -69.599 Base-Backbone interact. energy: -2.321 local terms energy: -141.477443 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -5.084 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -205.060801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.060801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.060801 (E_RNA) where: Base-Base interactions energy: -58.449 where: short stacking energy: -55.591 Base-Backbone interact. energy: -1.332 local terms energy: -145.279565 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -4.900 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -196.886474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.886474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.886474 (E_RNA) where: Base-Base interactions energy: -64.919 where: short stacking energy: -64.005 Base-Backbone interact. energy: -0.236 local terms energy: -131.731428 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -7.462 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -724.223063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.223063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.223063 (E_RNA) where: Base-Base interactions energy: -484.166 where: short stacking energy: -220.851 Base-Backbone interact. energy: 0.241 local terms energy: -240.298528 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -66.618 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -688.022561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.022561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.022561 (E_RNA) where: Base-Base interactions energy: -437.237 where: short stacking energy: -198.740 Base-Backbone interact. energy: 0.092 local terms energy: -250.877807 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -67.808 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -634.571124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.571124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.571124 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -184.448 Base-Backbone interact. energy: -0.247 local terms energy: -241.394853 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -60.603 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: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -623.771379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.771379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.771379 (E_RNA) where: Base-Base interactions energy: -409.208 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.528 local terms energy: -214.035405 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -58.991 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -575.371409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371409 (E_RNA) where: Base-Base interactions energy: -389.047 where: short stacking energy: -135.691 Base-Backbone interact. energy: 1.200 local terms energy: -187.524222 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -39.623 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -439.759574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.759574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.759574 (E_RNA) where: Base-Base interactions energy: -280.392 where: short stacking energy: -118.759 Base-Backbone interact. energy: -2.755 local terms energy: -156.611694 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -18.711 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -343.519036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.519036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.519036 (E_RNA) where: Base-Base interactions energy: -185.133 where: short stacking energy: -92.706 Base-Backbone interact. energy: -1.013 local terms energy: -157.372936 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -16.661 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -264.441389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.441389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.441389 (E_RNA) where: Base-Base interactions energy: -117.063 where: short stacking energy: -55.024 Base-Backbone interact. energy: -1.441 local terms energy: -145.936803 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: 6.796 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -194.423549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.423549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.423549 (E_RNA) where: Base-Base interactions energy: -54.904 where: short stacking energy: -41.420 Base-Backbone interact. energy: -0.623 local terms energy: -138.896165 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: 5.981 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -200.488735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.488735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.488735 (E_RNA) where: Base-Base interactions energy: -55.092 where: short stacking energy: -54.852 Base-Backbone interact. energy: 0.107 local terms energy: -145.503378 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -4.619 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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -746.270215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.270215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.270215 (E_RNA) where: Base-Base interactions energy: -491.348 where: short stacking energy: -216.401 Base-Backbone interact. energy: -0.722 local terms energy: -254.200341 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -69.122 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -686.179071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.179071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.179071 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -196.746 Base-Backbone interact. energy: -0.545 local terms energy: -246.114946 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -66.165 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: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -618.164291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.164291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.164291 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.397 local terms energy: -208.961075 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -56.198 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -622.498387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.498387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.498387 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.152 local terms energy: -223.386849 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -60.190 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -553.127070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.127070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.127070 (E_RNA) where: Base-Base interactions energy: -357.692 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.198 local terms energy: -195.237079 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -39.676 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -423.818120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.818120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.818120 (E_RNA) where: Base-Base interactions energy: -248.419 where: short stacking energy: -99.520 Base-Backbone interact. energy: -1.295 local terms energy: -174.104106 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -19.272 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -306.323696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.323696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.323696 (E_RNA) where: Base-Base interactions energy: -167.740 where: short stacking energy: -88.752 Base-Backbone interact. energy: -1.085 local terms energy: -137.497991 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -4.064 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -369.603170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.603170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.603170 (E_RNA) where: Base-Base interactions energy: -201.820 where: short stacking energy: -104.832 Base-Backbone interact. energy: 0.342 local terms energy: -168.125243 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -18.345 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -231.304175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.304175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.304175 (E_RNA) where: Base-Base interactions energy: -87.391 where: short stacking energy: -51.039 Base-Backbone interact. energy: -1.923 local terms energy: -141.990424 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -19.755 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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -181.446413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.446413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.446413 (E_RNA) where: Base-Base interactions energy: -47.494 where: short stacking energy: -45.461 Base-Backbone interact. energy: 3.410 local terms energy: -137.362122 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: 0.087 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -739.047054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.047054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.047054 (E_RNA) where: Base-Base interactions energy: -485.772 where: short stacking energy: -222.136 Base-Backbone interact. energy: -0.847 local terms energy: -252.427255 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -76.897 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -681.635073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.635073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.635073 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -180.810 Base-Backbone interact. energy: -2.145 local terms energy: -243.201587 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -638.905769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.905769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.905769 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -180.029 Base-Backbone interact. energy: -2.553 local terms energy: -225.013566 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -29.028 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -593.914932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.914932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.914932 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.905 local terms energy: -184.257771 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -39.610 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -585.934996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.934996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.934996 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.270 local terms energy: -208.416225 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -47.041 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -441.074385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.074385 (E_RNA) where: Base-Base interactions energy: -264.621 where: short stacking energy: -120.380 Base-Backbone interact. energy: 2.186 local terms energy: -178.639382 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -23.948 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -309.108439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.108439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.108439 (E_RNA) where: Base-Base interactions energy: -163.653 where: short stacking energy: -88.607 Base-Backbone interact. energy: -1.666 local terms energy: -143.789895 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -26.462 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -311.988690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.988690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.988690 (E_RNA) where: Base-Base interactions energy: -169.158 where: short stacking energy: -80.347 Base-Backbone interact. energy: -1.545 local terms energy: -141.285192 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -11.828 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -197.559562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.559562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.559562 (E_RNA) where: Base-Base interactions energy: -68.433 where: short stacking energy: -58.672 Base-Backbone interact. energy: -0.476 local terms energy: -128.651498 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: 2.981 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -188.395647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.395647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.395647 (E_RNA) where: Base-Base interactions energy: -54.817 where: short stacking energy: -38.734 Base-Backbone interact. energy: -0.289 local terms energy: -133.289214 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -12.299 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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -734.585968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.585968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.585968 (E_RNA) where: Base-Base interactions energy: -483.920 where: short stacking energy: -222.239 Base-Backbone interact. energy: -0.685 local terms energy: -249.980840 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -34.752 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -683.107468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.107468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.107468 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -198.987 Base-Backbone interact. energy: -0.843 local terms energy: -247.246728 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -66.389 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: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -620.324064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.324064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.324064 (E_RNA) where: Base-Base interactions energy: -405.349 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.568 local terms energy: -214.406667 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -42.737 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -609.960669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.960669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.960669 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -175.735 Base-Backbone interact. energy: 1.239 local terms energy: -211.144970 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -61.754 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.933232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.933232 (E_RNA) where: Base-Base interactions energy: -385.225 where: short stacking energy: -176.504 Base-Backbone interact. energy: -1.799 local terms energy: -201.909731 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -426.143910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.143910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.143910 (E_RNA) where: Base-Base interactions energy: -247.643 where: short stacking energy: -110.241 Base-Backbone interact. energy: -0.252 local terms energy: -178.249160 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -23.697 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -290.129439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.129439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.129439 (E_RNA) where: Base-Base interactions energy: -151.613 where: short stacking energy: -85.944 Base-Backbone interact. energy: 0.390 local terms energy: -138.907055 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.566 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: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -310.416724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.416724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.416724 (E_RNA) where: Base-Base interactions energy: -149.578 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.822 local terms energy: -160.017197 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -24.093 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: 250 Temperature: 1.300000 Total energy: -204.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.527754 (E_RNA) where: Base-Base interactions energy: -75.102 where: short stacking energy: -63.117 Base-Backbone interact. energy: -0.679 local terms energy: -128.745950 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: 0.712 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: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -196.812971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.812971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.812971 (E_RNA) where: Base-Base interactions energy: -71.337 where: short stacking energy: -36.349 Base-Backbone interact. energy: 1.375 local terms energy: -126.850806 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: 13.151 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -727.516400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.516400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.516400 (E_RNA) where: Base-Base interactions energy: -473.913 where: short stacking energy: -212.460 Base-Backbone interact. energy: -0.003 local terms energy: -253.600406 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -72.562 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: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -679.423891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.423891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.423891 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -203.624 Base-Backbone interact. energy: -0.579 local terms energy: -240.117679 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -38.283 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -607.785842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.785842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785842 (E_RNA) where: Base-Base interactions energy: -405.201 where: short stacking energy: -158.489 Base-Backbone interact. energy: -1.030 local terms energy: -201.554934 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -36.412 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -618.045367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.045367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.045367 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -168.577 Base-Backbone interact. energy: 0.596 local terms energy: -226.526553 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -589.272598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.272598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272598 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -156.552 Base-Backbone interact. energy: -1.319 local terms energy: -203.439943 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -55.038 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -430.580447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.580447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.580447 (E_RNA) where: Base-Base interactions energy: -252.674 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.745 local terms energy: -177.161147 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -22.334 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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -230.433925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.433925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.433925 (E_RNA) where: Base-Base interactions energy: -99.195 where: short stacking energy: -72.450 Base-Backbone interact. energy: 0.167 local terms energy: -131.406652 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -2.396 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -279.082105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.082105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.082105 (E_RNA) where: Base-Base interactions energy: -130.610 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.449 local terms energy: -148.022761 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -193.685929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.685929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.685929 (E_RNA) where: Base-Base interactions energy: -63.898 where: short stacking energy: -58.081 Base-Backbone interact. energy: -0.121 local terms energy: -129.667178 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -22.736 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: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -179.338993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.338993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.338993 (E_RNA) where: Base-Base interactions energy: -69.782 where: short stacking energy: -49.645 Base-Backbone interact. energy: 0.197 local terms energy: -109.754599 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: 2.511 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -724.146504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.146504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.146504 (E_RNA) where: Base-Base interactions energy: -474.423 where: short stacking energy: -209.013 Base-Backbone interact. energy: 0.282 local terms energy: -250.005025 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -66.356 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -665.533355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.533355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.533355 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -199.716 Base-Backbone interact. energy: 0.606 local terms energy: -221.465735 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -65.947 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: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -638.610219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.610219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.610219 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.401 local terms energy: -229.683938 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -59.844 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: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -604.344104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.344104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344104 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -167.048 Base-Backbone interact. energy: -1.460 local terms energy: -226.880810 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -51.785 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: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -590.729669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729669 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -163.456 Base-Backbone interact. energy: 1.460 local terms energy: -219.217179 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -55.519 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -487.388384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.388384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.388384 (E_RNA) where: Base-Base interactions energy: -304.748 where: short stacking energy: -144.864 Base-Backbone interact. energy: 0.281 local terms energy: -182.921121 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -30.995 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -314.612532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.612532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.612532 (E_RNA) where: Base-Base interactions energy: -146.394 where: short stacking energy: -86.811 Base-Backbone interact. energy: -1.011 local terms energy: -167.207759 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -18.611 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -234.678968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.678968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.678968 (E_RNA) where: Base-Base interactions energy: -105.896 where: short stacking energy: -62.134 Base-Backbone interact. energy: -1.271 local terms energy: -127.512228 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: 3.366 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: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -221.296366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.296366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.296366 (E_RNA) where: Base-Base interactions energy: -70.358 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.550 local terms energy: -150.387893 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -7.941 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -220.244750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.244750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.244750 (E_RNA) where: Base-Base interactions energy: -82.656 where: short stacking energy: -59.313 Base-Backbone interact. energy: -0.845 local terms energy: -136.743151 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -4.675 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -734.536222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.536222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.536222 (E_RNA) where: Base-Base interactions energy: -482.098 where: short stacking energy: -209.927 Base-Backbone interact. energy: -0.727 local terms energy: -251.710496 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -75.334 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: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -668.768731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.768731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.768731 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -200.930 Base-Backbone interact. energy: -0.324 local terms energy: -228.200077 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -65.664 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -614.296116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.296116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.296116 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -169.441 Base-Backbone interact. energy: -1.093 local terms energy: -223.838417 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -54.936 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -581.889551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.889551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889551 (E_RNA) where: Base-Base interactions energy: -370.675 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.806 local terms energy: -210.408937 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -44.541 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -566.732100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.732100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732100 (E_RNA) where: Base-Base interactions energy: -372.021 where: short stacking energy: -157.553 Base-Backbone interact. energy: 0.326 local terms energy: -195.037175 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -45.144 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -465.228637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.228637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.228637 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.578 local terms energy: -167.945480 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -20.629 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -318.832222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.832222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.832222 (E_RNA) where: Base-Base interactions energy: -168.680 where: short stacking energy: -84.039 Base-Backbone interact. energy: 1.938 local terms energy: -152.090332 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -3.557 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -209.291590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.291590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.291590 (E_RNA) where: Base-Base interactions energy: -79.001 where: short stacking energy: -67.102 Base-Backbone interact. energy: 2.023 local terms energy: -132.313882 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -16.228 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -239.075105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.075105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.075105 (E_RNA) where: Base-Base interactions energy: -91.148 where: short stacking energy: -62.309 Base-Backbone interact. energy: -0.434 local terms energy: -147.492924 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -2.613 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -186.301688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.301688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.301688 (E_RNA) where: Base-Base interactions energy: -58.406 where: short stacking energy: -44.856 Base-Backbone interact. energy: 1.013 local terms energy: -128.908807 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: 1.004 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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -724.180869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.180869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.180869 (E_RNA) where: Base-Base interactions energy: -479.500 where: short stacking energy: -221.880 Base-Backbone interact. energy: -0.316 local terms energy: -244.364821 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -73.656 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -632.144765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.144765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.144765 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -184.225 Base-Backbone interact. energy: -0.547 local terms energy: -221.003965 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -55.348 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: 254 Temperature: 1.000000 Total energy: -616.355210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.355210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.355210 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.732 local terms energy: -210.994619 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -50.069 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -559.151644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151644 (E_RNA) where: Base-Base interactions energy: -372.504 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.808 local terms energy: -185.840068 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -38.420 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -557.331430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.331430 (E_RNA) where: Base-Base interactions energy: -364.346 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.828 local terms energy: -192.158010 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -46.200 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: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -422.619331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.619331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.619331 (E_RNA) where: Base-Base interactions energy: -257.205 where: short stacking energy: -106.528 Base-Backbone interact. energy: 3.496 local terms energy: -168.910190 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -17.599 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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -305.869432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.869432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.869432 (E_RNA) where: Base-Base interactions energy: -145.068 where: short stacking energy: -72.177 Base-Backbone interact. energy: -0.272 local terms energy: -160.529423 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -11.441 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -240.356372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.356372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.356372 (E_RNA) where: Base-Base interactions energy: -99.491 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.924 local terms energy: -139.941341 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: 1.840 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: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -209.452031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.452031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.452031 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.597 local terms energy: -140.424451 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -1.898 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: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -193.623735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.623735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.623735 (E_RNA) where: Base-Base interactions energy: -55.012 where: short stacking energy: -47.114 Base-Backbone interact. energy: 4.869 local terms energy: -143.480597 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -1.440 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -724.748356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.748356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.748356 (E_RNA) where: Base-Base interactions energy: -471.205 where: short stacking energy: -209.683 Base-Backbone interact. energy: -0.625 local terms energy: -252.918569 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -72.761 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -670.622065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.622065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.622065 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -188.669 Base-Backbone interact. energy: -0.969 local terms energy: -235.269251 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -32.653 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -620.463697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.463697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.463697 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.390 local terms energy: -207.703171 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.865 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -597.023422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.023422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023422 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.202 local terms energy: -220.104762 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -56.177 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -556.122553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122553 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -140.561 Base-Backbone interact. energy: -1.103 local terms energy: -194.892207 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -39.404 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -442.748684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.748684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.748684 (E_RNA) where: Base-Base interactions energy: -273.820 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.303 local terms energy: -168.625996 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -17.664 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -290.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.057049 (E_RNA) where: Base-Base interactions energy: -134.156 where: short stacking energy: -66.962 Base-Backbone interact. energy: -0.690 local terms energy: -155.210955 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -6.332 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: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -230.217261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.217261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.217261 (E_RNA) where: Base-Base interactions energy: -86.378 where: short stacking energy: -49.346 Base-Backbone interact. energy: -0.954 local terms energy: -142.885500 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -7.035 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -221.066774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.066774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.066774 (E_RNA) where: Base-Base interactions energy: -86.504 where: short stacking energy: -69.568 Base-Backbone interact. energy: 0.445 local terms energy: -135.008157 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -8.409 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -193.360883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.360883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.360883 (E_RNA) where: Base-Base interactions energy: -58.770 where: short stacking energy: -36.998 Base-Backbone interact. energy: 0.219 local terms energy: -134.809599 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -27.515 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -736.199070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.199070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.199070 (E_RNA) where: Base-Base interactions energy: -486.924 where: short stacking energy: -237.345 Base-Backbone interact. energy: 0.467 local terms energy: -249.742263 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -71.103 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -643.297884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.297884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.297884 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -180.428 Base-Backbone interact. energy: -0.400 local terms energy: -231.964692 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -53.335 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -609.041489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041489 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -187.306 Base-Backbone interact. energy: -0.107 local terms energy: -216.804695 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -62.977 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -591.700625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700625 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -164.071 Base-Backbone interact. energy: 1.076 local terms energy: -219.069429 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -57.172 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -473.146738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.146738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.146738 (E_RNA) where: Base-Base interactions energy: -309.442 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.997 local terms energy: -162.708249 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -503.424886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.424886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.424886 (E_RNA) where: Base-Base interactions energy: -314.634 where: short stacking energy: -132.862 Base-Backbone interact. energy: -1.667 local terms energy: -187.123850 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -21.122 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -289.508213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.508213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.508213 (E_RNA) where: Base-Base interactions energy: -147.837 where: short stacking energy: -59.710 Base-Backbone interact. energy: -1.735 local terms energy: -139.936547 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -5.219 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: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -214.980534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.980534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.980534 (E_RNA) where: Base-Base interactions energy: -91.475 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.875 local terms energy: -122.629612 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -192.019726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.019726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.019726 (E_RNA) where: Base-Base interactions energy: -69.197 where: short stacking energy: -53.284 Base-Backbone interact. energy: -0.788 local terms energy: -122.034764 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: 0.365 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -237.476575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.476575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.476575 (E_RNA) where: Base-Base interactions energy: -108.689 where: short stacking energy: -59.463 Base-Backbone interact. energy: -0.870 local terms energy: -127.917576 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: 7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -734.132286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.132286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.132286 (E_RNA) where: Base-Base interactions energy: -474.856 where: short stacking energy: -219.807 Base-Backbone interact. energy: -0.372 local terms energy: -258.904368 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -73.431 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -638.372140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.372140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.372140 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -186.892 Base-Backbone interact. energy: -0.157 local terms energy: -240.761063 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -63.143 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -649.665376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.665376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.665376 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -182.388 Base-Backbone interact. energy: 0.284 local terms energy: -232.695768 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -34.171 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -593.957558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.957558 (E_RNA) where: Base-Base interactions energy: -373.213 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.214 local terms energy: -220.530568 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -50.572 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -474.164290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.164290 (E_RNA) where: Base-Base interactions energy: -286.240 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.510 local terms energy: -187.413873 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -37.380 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -512.410230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410230 (E_RNA) where: Base-Base interactions energy: -328.868 where: short stacking energy: -125.791 Base-Backbone interact. energy: -0.511 local terms energy: -183.030899 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -30.543 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -293.663471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.663471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.663471 (E_RNA) where: Base-Base interactions energy: -163.213 where: short stacking energy: -81.858 Base-Backbone interact. energy: -0.811 local terms energy: -129.639315 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -10.046 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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -230.102753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.102753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.102753 (E_RNA) where: Base-Base interactions energy: -92.640 where: short stacking energy: -77.649 Base-Backbone interact. energy: -1.268 local terms energy: -136.194597 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -16.803 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: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -191.887294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.887294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.887294 (E_RNA) where: Base-Base interactions energy: -86.073 where: short stacking energy: -61.890 Base-Backbone interact. energy: 0.398 local terms energy: -106.211773 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: 5.919 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -209.289681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.289681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.289681 (E_RNA) where: Base-Base interactions energy: -76.671 where: short stacking energy: -55.971 Base-Backbone interact. energy: -0.288 local terms energy: -132.330345 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -3.751 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -733.169008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.169008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.169008 (E_RNA) where: Base-Base interactions energy: -469.484 where: short stacking energy: -228.160 Base-Backbone interact. energy: -0.322 local terms energy: -263.362814 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -77.140 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -648.374741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.374741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.374741 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -196.592 Base-Backbone interact. energy: 0.709 local terms energy: -229.944614 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -63.347 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -662.287116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.287116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.287116 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -179.055 Base-Backbone interact. energy: -1.796 local terms energy: -225.412447 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -59.196 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -581.444225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444225 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.598 local terms energy: -191.439678 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -55.586 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -521.517896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.517896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.517896 (E_RNA) where: Base-Base interactions energy: -325.890 where: short stacking energy: -143.586 Base-Backbone interact. energy: -1.609 local terms energy: -194.018427 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -33.862 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -505.636038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.636038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.636038 (E_RNA) where: Base-Base interactions energy: -310.311 where: short stacking energy: -127.979 Base-Backbone interact. energy: -1.152 local terms energy: -194.173268 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -34.042 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -272.490891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.490891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.490891 (E_RNA) where: Base-Base interactions energy: -124.909 where: short stacking energy: -79.636 Base-Backbone interact. energy: 1.698 local terms energy: -149.279732 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -5.166 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: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -226.511386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.511386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.511386 (E_RNA) where: Base-Base interactions energy: -68.263 where: short stacking energy: -59.078 Base-Backbone interact. energy: 0.714 local terms energy: -158.963022 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -3.976 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: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -190.874398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.874398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.874398 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.552 local terms energy: -141.672641 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -0.472 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -178.097185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.097185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.097185 (E_RNA) where: Base-Base interactions energy: -56.909 where: short stacking energy: -42.110 Base-Backbone interact. energy: 0.743 local terms energy: -121.931288 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: 5.448 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -714.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.352275 (E_RNA) where: Base-Base interactions energy: -467.641 where: short stacking energy: -204.026 Base-Backbone interact. energy: -0.439 local terms energy: -246.272843 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -73.448 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -682.328325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.328325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.328325 (E_RNA) where: Base-Base interactions energy: -449.486 where: short stacking energy: -210.797 Base-Backbone interact. energy: -0.449 local terms energy: -232.392871 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -69.610 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -628.494882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.494882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.494882 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -190.490 Base-Backbone interact. energy: -0.123 local terms energy: -228.940091 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -65.923 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -581.018914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.018914 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -174.093 Base-Backbone interact. energy: -1.607 local terms energy: -198.236340 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.654 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -545.842649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.842649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.842649 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -145.960 Base-Backbone interact. energy: 0.402 local terms energy: -193.590123 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -34.553 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -479.305366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.305366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.305366 (E_RNA) where: Base-Base interactions energy: -301.639 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.981 local terms energy: -176.685742 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -29.238 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -259.600476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.600476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.600476 (E_RNA) where: Base-Base interactions energy: -114.632 where: short stacking energy: -74.625 Base-Backbone interact. energy: -1.905 local terms energy: -143.064303 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -1.108 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -264.745497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.745497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.745497 (E_RNA) where: Base-Base interactions energy: -107.506 where: short stacking energy: -59.786 Base-Backbone interact. energy: -2.677 local terms energy: -154.562599 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -5.973 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -237.799735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.799735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.799735 (E_RNA) where: Base-Base interactions energy: -103.647 where: short stacking energy: -72.265 Base-Backbone interact. energy: 3.329 local terms energy: -137.481483 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -4.780 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -191.282703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.282703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.282703 (E_RNA) where: Base-Base interactions energy: -69.531 where: short stacking energy: -48.928 Base-Backbone interact. energy: 2.619 local terms energy: -124.370104 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: 4.372 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -708.704385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.704385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.704385 (E_RNA) where: Base-Base interactions energy: -450.914 where: short stacking energy: -206.648 Base-Backbone interact. energy: -0.031 local terms energy: -257.759426 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -72.973 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -710.145036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.145036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.145036 (E_RNA) where: Base-Base interactions energy: -465.187 where: short stacking energy: -196.090 Base-Backbone interact. energy: -1.595 local terms energy: -243.363484 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -68.288 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: 260 Temperature: 1.000000 Total energy: -626.989145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.989145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.989145 (E_RNA) where: Base-Base interactions energy: -381.671 where: short stacking energy: -189.308 Base-Backbone interact. energy: -0.100 local terms energy: -245.217247 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -593.815078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815078 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.291 local terms energy: -207.383136 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -31.005 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -579.303095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.303095 (E_RNA) where: Base-Base interactions energy: -380.343 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.901 local terms energy: -198.059495 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.823 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -530.680706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.680706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.680706 (E_RNA) where: Base-Base interactions energy: -343.921 where: short stacking energy: -153.763 Base-Backbone interact. energy: -1.148 local terms energy: -185.612387 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -50.417 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -276.075108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.075108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.075108 (E_RNA) where: Base-Base interactions energy: -126.202 where: short stacking energy: -69.231 Base-Backbone interact. energy: 0.482 local terms energy: -150.355191 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -8.125 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -224.449058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.449058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.449058 (E_RNA) where: Base-Base interactions energy: -77.437 where: short stacking energy: -60.644 Base-Backbone interact. energy: -1.279 local terms energy: -145.732228 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -3.152 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -192.247363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.247363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.247363 (E_RNA) where: Base-Base interactions energy: -61.677 where: short stacking energy: -46.222 Base-Backbone interact. energy: -1.074 local terms energy: -129.495758 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: 0.271 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -182.929758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.929758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.929758 (E_RNA) where: Base-Base interactions energy: -53.213 where: short stacking energy: -45.365 Base-Backbone interact. energy: -1.225 local terms energy: -128.492146 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -0.518 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -702.243949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.243949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.243949 (E_RNA) where: Base-Base interactions energy: -452.057 where: short stacking energy: -208.716 Base-Backbone interact. energy: -0.036 local terms energy: -250.150927 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -69.873 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -696.297918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.297918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.297918 (E_RNA) where: Base-Base interactions energy: -470.787 where: short stacking energy: -208.725 Base-Backbone interact. energy: -0.112 local terms energy: -225.399082 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -69.029 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -638.949098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.949098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.949098 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -198.815 Base-Backbone interact. energy: -0.272 local terms energy: -239.380774 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -63.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -611.049115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.049115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049115 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -168.087 Base-Backbone interact. energy: -1.420 local terms energy: -210.485451 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.100000 Total energy: -571.833967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833967 (E_RNA) where: Base-Base interactions energy: -371.790 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.430 local terms energy: -199.613405 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.325 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -528.087480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.087480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.087480 (E_RNA) where: Base-Base interactions energy: -332.522 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.701 local terms energy: -194.863762 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -39.730 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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -262.162894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.162894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.162894 (E_RNA) where: Base-Base interactions energy: -113.749 where: short stacking energy: -58.805 Base-Backbone interact. energy: -0.921 local terms energy: -147.492290 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -5.192 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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -205.401224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.401224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.401224 (E_RNA) where: Base-Base interactions energy: -72.878 where: short stacking energy: -46.441 Base-Backbone interact. energy: 1.209 local terms energy: -133.732386 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 2.211 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: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -206.520559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.520559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.520559 (E_RNA) where: Base-Base interactions energy: -99.569 where: short stacking energy: -55.207 Base-Backbone interact. energy: 2.432 local terms energy: -109.383509 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: 7.118 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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -185.942049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.942049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.942049 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -30.452 Base-Backbone interact. energy: -0.653 local terms energy: -140.416812 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -3.103 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -719.330584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.330584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.330584 (E_RNA) where: Base-Base interactions energy: -470.826 where: short stacking energy: -213.474 Base-Backbone interact. energy: -1.502 local terms energy: -247.002283 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -69.274 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -700.669967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.669967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.669967 (E_RNA) where: Base-Base interactions energy: -463.418 where: short stacking energy: -207.624 Base-Backbone interact. energy: 0.438 local terms energy: -237.689855 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -66.179 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: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -637.978387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.978387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.978387 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -210.961 Base-Backbone interact. energy: 3.616 local terms energy: -234.091960 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -65.627 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -579.709110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709110 (E_RNA) where: Base-Base interactions energy: -376.350 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.852 local terms energy: -202.506884 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.537 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: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -580.546645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.546645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.546645 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.235 local terms energy: -210.472477 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -50.285 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -531.168343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.168343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.168343 (E_RNA) where: Base-Base interactions energy: -344.023 where: short stacking energy: -150.735 Base-Backbone interact. energy: 0.948 local terms energy: -188.093400 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -226.660564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.660564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.660564 (E_RNA) where: Base-Base interactions energy: -96.488 where: short stacking energy: -62.605 Base-Backbone interact. energy: -1.888 local terms energy: -128.283727 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: 4.157 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -249.526713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.526713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.526713 (E_RNA) where: Base-Base interactions energy: -103.394 where: short stacking energy: -55.502 Base-Backbone interact. energy: 4.805 local terms energy: -150.938498 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: 2.419 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -189.994684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.994684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.994684 (E_RNA) where: Base-Base interactions energy: -68.348 where: short stacking energy: -65.147 Base-Backbone interact. energy: 1.345 local terms energy: -122.991981 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -3.223 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -181.711542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.711542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.711542 (E_RNA) where: Base-Base interactions energy: -49.968 where: short stacking energy: -37.997 Base-Backbone interact. energy: -0.880 local terms energy: -130.863716 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: 13.263 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: 263 Temperature: 0.900000 Total energy: -707.683090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.683090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.683090 (E_RNA) where: Base-Base interactions energy: -466.752 where: short stacking energy: -222.404 Base-Backbone interact. energy: -0.879 local terms energy: -240.051496 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -69.839 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -690.235794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.235794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.235794 (E_RNA) where: Base-Base interactions energy: -464.262 where: short stacking energy: -210.248 Base-Backbone interact. energy: -1.184 local terms energy: -224.789352 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -65.193 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: 263 Temperature: 1.000000 Total energy: -620.706589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.706589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.706589 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -193.815 Base-Backbone interact. energy: -0.569 local terms energy: -220.674482 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -58.558 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: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -596.818404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.818404 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -165.864 Base-Backbone interact. energy: 0.994 local terms energy: -207.981941 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -45.782 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -570.144794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144794 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.791 local terms energy: -211.382909 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -44.852 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -507.369630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.369630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.369630 (E_RNA) where: Base-Base interactions energy: -342.878 where: short stacking energy: -133.519 Base-Backbone interact. energy: 0.145 local terms energy: -164.636677 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -34.234 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -238.310971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.310971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.310971 (E_RNA) where: Base-Base interactions energy: -114.431 where: short stacking energy: -76.908 Base-Backbone interact. energy: 1.273 local terms energy: -125.153000 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -1.362 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: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -231.510029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.510029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.510029 (E_RNA) where: Base-Base interactions energy: -86.173 where: short stacking energy: -58.757 Base-Backbone interact. energy: 1.790 local terms energy: -147.127700 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: 3.922 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -249.925161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.925161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.925161 (E_RNA) where: Base-Base interactions energy: -128.568 where: short stacking energy: -54.094 Base-Backbone interact. energy: -1.221 local terms energy: -120.136186 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: 0.761 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: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -196.379185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.379185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.379185 (E_RNA) where: Base-Base interactions energy: -73.701 where: short stacking energy: -45.961 Base-Backbone interact. energy: -1.119 local terms energy: -121.558929 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: 1.766 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -714.157352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.157352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.157352 (E_RNA) where: Base-Base interactions energy: -465.545 where: short stacking energy: -208.380 Base-Backbone interact. energy: -0.014 local terms energy: -248.598013 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -686.793196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.793196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.793196 (E_RNA) where: Base-Base interactions energy: -449.522 where: short stacking energy: -186.891 Base-Backbone interact. energy: -0.240 local terms energy: -237.030452 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -68.605 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: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -625.723925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.723925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.723925 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -187.433 Base-Backbone interact. energy: 0.034 local terms energy: -233.918633 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -586.049601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.049601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.049601 (E_RNA) where: Base-Base interactions energy: -379.432 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.328 local terms energy: -206.290222 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.634 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: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -583.834253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834253 (E_RNA) where: Base-Base interactions energy: -373.532 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.448 local terms energy: -209.853842 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -61.595 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -518.380351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.380351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.380351 (E_RNA) where: Base-Base interactions energy: -327.761 where: short stacking energy: -133.363 Base-Backbone interact. energy: 0.442 local terms energy: -191.061967 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -33.240 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: 264 Temperature: 1.200000 Total energy: -244.488558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.488558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.488558 (E_RNA) where: Base-Base interactions energy: -115.544 where: short stacking energy: -66.302 Base-Backbone interact. energy: -1.059 local terms energy: -127.885542 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -2.430 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -221.586551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.586551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.586551 (E_RNA) where: Base-Base interactions energy: -94.595 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.016 local terms energy: -126.975627 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -4.146 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -237.421860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.421860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.421860 (E_RNA) where: Base-Base interactions energy: -104.106 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.893 local terms energy: -132.422507 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -29.476 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: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -195.833713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.833713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.833713 (E_RNA) where: Base-Base interactions energy: -68.391 where: short stacking energy: -43.374 Base-Backbone interact. energy: 1.184 local terms energy: -128.626603 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: 4.952 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -719.458683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.458683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.458683 (E_RNA) where: Base-Base interactions energy: -465.284 where: short stacking energy: -212.954 Base-Backbone interact. energy: -0.882 local terms energy: -253.292827 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -73.442 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -686.060454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.060454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.060454 (E_RNA) where: Base-Base interactions energy: -440.741 where: short stacking energy: -202.419 Base-Backbone interact. energy: -0.968 local terms energy: -244.352039 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -64.908 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -643.857777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.857777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.857777 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -192.939 Base-Backbone interact. energy: -0.207 local terms energy: -238.045372 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -31.753 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -582.213502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213502 (E_RNA) where: Base-Base interactions energy: -374.820 where: short stacking energy: -176.042 Base-Backbone interact. energy: -0.157 local terms energy: -207.236553 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -47.564 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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -555.853683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853683 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -154.913 Base-Backbone interact. energy: 1.413 local terms energy: -174.820781 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -37.630 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -537.730981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.730981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730981 (E_RNA) where: Base-Base interactions energy: -328.285 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.498 local terms energy: -208.948381 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -47.521 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -232.583739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.583739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.583739 (E_RNA) where: Base-Base interactions energy: -115.429 where: short stacking energy: -56.665 Base-Backbone interact. energy: -1.137 local terms energy: -116.018051 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -23.368 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: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -208.042242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.042242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.042242 (E_RNA) where: Base-Base interactions energy: -73.664 where: short stacking energy: -59.391 Base-Backbone interact. energy: 0.216 local terms energy: -134.594377 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -1.865 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -193.446680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.446680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.446680 (E_RNA) where: Base-Base interactions energy: -48.187 where: short stacking energy: -43.189 Base-Backbone interact. energy: -1.192 local terms energy: -144.067673 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: 3.172 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: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -172.222535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.222535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.222535 (E_RNA) where: Base-Base interactions energy: -43.259 where: short stacking energy: -43.259 Base-Backbone interact. energy: 2.693 local terms energy: -131.657218 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: 3.406 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -720.601144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.601144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.601144 (E_RNA) where: Base-Base interactions energy: -474.667 where: short stacking energy: -211.731 Base-Backbone interact. energy: -0.401 local terms energy: -245.533704 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -64.185 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: 266 Temperature: 0.950000 Total energy: -687.826786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.826786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.826786 (E_RNA) where: Base-Base interactions energy: -460.369 where: short stacking energy: -195.456 Base-Backbone interact. energy: -0.417 local terms energy: -227.040040 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -60.487 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: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -657.367924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.367924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.367924 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -185.847 Base-Backbone interact. energy: -0.824 local terms energy: -233.259816 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -62.005 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -570.227530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.227530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227530 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -155.279 Base-Backbone interact. energy: 0.878 local terms energy: -202.759321 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -51.345 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: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -539.769134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769134 (E_RNA) where: Base-Base interactions energy: -348.539 where: short stacking energy: -132.609 Base-Backbone interact. energy: -3.188 local terms energy: -188.041418 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -38.068 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -546.073995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.073995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073995 (E_RNA) where: Base-Base interactions energy: -341.355 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.425 local terms energy: -204.294183 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -44.590 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: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -309.408450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.408450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.408450 (E_RNA) where: Base-Base interactions energy: -158.661 where: short stacking energy: -77.274 Base-Backbone interact. energy: 3.618 local terms energy: -154.365180 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -15.164 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: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -218.284633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.284633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.284633 (E_RNA) where: Base-Base interactions energy: -90.079 where: short stacking energy: -57.264 Base-Backbone interact. energy: -0.755 local terms energy: -127.450996 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: 1.459 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -193.482799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.482799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.482799 (E_RNA) where: Base-Base interactions energy: -58.523 where: short stacking energy: -38.039 Base-Backbone interact. energy: -0.328 local terms energy: -134.631227 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: 9.835 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -177.572319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.572319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.572319 (E_RNA) where: Base-Base interactions energy: -52.966 where: short stacking energy: -33.100 Base-Backbone interact. energy: 2.602 local terms energy: -127.208279 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: 17.993 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -735.687695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.687695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.687695 (E_RNA) where: Base-Base interactions energy: -482.732 where: short stacking energy: -217.835 Base-Backbone interact. energy: 0.107 local terms energy: -253.062733 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -72.350 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -730.218101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.218101 (E_RNA) where: Base-Base interactions energy: -485.065 where: short stacking energy: -209.685 Base-Backbone interact. energy: -1.047 local terms energy: -244.106826 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -70.916 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -632.517695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.517695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.517695 (E_RNA) where: Base-Base interactions energy: -389.907 where: short stacking energy: -191.569 Base-Backbone interact. energy: -0.496 local terms energy: -242.115220 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -37.391 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -609.164097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.164097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.164097 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.430 local terms energy: -215.043677 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -518.950934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.950934 (E_RNA) where: Base-Base interactions energy: -340.751 where: short stacking energy: -128.588 Base-Backbone interact. energy: -1.502 local terms energy: -176.697452 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -34.145 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -557.950294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.950294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950294 (E_RNA) where: Base-Base interactions energy: -357.020 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.293 local terms energy: -200.637677 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.839 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -239.114612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.114612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.114612 (E_RNA) where: Base-Base interactions energy: -97.871 where: short stacking energy: -52.191 Base-Backbone interact. energy: -0.586 local terms energy: -140.658090 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -0.547 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: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -206.759447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.759447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.759447 (E_RNA) where: Base-Base interactions energy: -62.922 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.775 local terms energy: -143.062122 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: 3.811 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: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -194.975457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.975457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.975457 (E_RNA) where: Base-Base interactions energy: -55.584 where: short stacking energy: -40.476 Base-Backbone interact. energy: -1.081 local terms energy: -138.310024 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: 2.418 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: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -180.678401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.678401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.678401 (E_RNA) where: Base-Base interactions energy: -51.543 where: short stacking energy: -40.205 Base-Backbone interact. energy: -1.422 local terms energy: -127.713659 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: 17.395 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -739.283294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.283294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.283294 (E_RNA) where: Base-Base interactions energy: -491.035 where: short stacking energy: -215.954 Base-Backbone interact. energy: -0.586 local terms energy: -247.662401 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -72.204 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -690.540564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.540564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.540564 (E_RNA) where: Base-Base interactions energy: -457.900 where: short stacking energy: -198.067 Base-Backbone interact. energy: 0.178 local terms energy: -232.818397 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -63.284 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: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -632.816998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.816998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.816998 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -201.252 Base-Backbone interact. energy: -0.255 local terms energy: -226.631596 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -65.237 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -605.440101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.440101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440101 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.154 local terms energy: -216.196871 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -55.539 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -558.676178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.676178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.676178 (E_RNA) where: Base-Base interactions energy: -368.788 where: short stacking energy: -146.203 Base-Backbone interact. energy: 0.291 local terms energy: -190.179876 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -42.130 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -480.083960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.083960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.083960 (E_RNA) where: Base-Base interactions energy: -293.207 where: short stacking energy: -113.692 Base-Backbone interact. energy: 2.386 local terms energy: -189.262630 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -24.901 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -238.069778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.069778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.069778 (E_RNA) where: Base-Base interactions energy: -85.904 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.690 local terms energy: -151.476369 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -12.747 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -194.317970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.317970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.317970 (E_RNA) where: Base-Base interactions energy: -62.216 where: short stacking energy: -56.491 Base-Backbone interact. energy: 0.751 local terms energy: -132.852818 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: 2.351 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: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -190.019485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.019485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.019485 (E_RNA) where: Base-Base interactions energy: -55.371 where: short stacking energy: -49.020 Base-Backbone interact. energy: 0.913 local terms energy: -135.560920 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: 8.039 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -170.457820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.457820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.457820 (E_RNA) where: Base-Base interactions energy: -49.373 where: short stacking energy: -38.440 Base-Backbone interact. energy: -0.692 local terms energy: -120.392802 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: 12.380 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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -728.758893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.758893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.758893 (E_RNA) where: Base-Base interactions energy: -486.849 where: short stacking energy: -212.371 Base-Backbone interact. energy: -1.306 local terms energy: -240.604022 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -32.538 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: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -699.989459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.989459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.989459 (E_RNA) where: Base-Base interactions energy: -457.410 where: short stacking energy: -207.536 Base-Backbone interact. energy: 0.082 local terms energy: -242.661349 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -74.271 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -650.247487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.247487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.247487 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -180.752 Base-Backbone interact. energy: -1.795 local terms energy: -225.403990 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -59.064 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: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -627.251935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.251935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.251935 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.084 local terms energy: -208.989596 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -55.770 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -532.471995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.471995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.471995 (E_RNA) where: Base-Base interactions energy: -364.029 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.658 local terms energy: -167.785121 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -42.611 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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -474.737595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.737595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.737595 (E_RNA) where: Base-Base interactions energy: -301.022 where: short stacking energy: -132.184 Base-Backbone interact. energy: 2.568 local terms energy: -176.283154 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -26.852 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -224.586488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.586488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.586488 (E_RNA) where: Base-Base interactions energy: -78.970 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.445 local terms energy: -145.171476 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -7.587 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -204.655428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.655428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.655428 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -48.330 Base-Backbone interact. energy: -1.577 local terms energy: -144.252345 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: 2.966 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -192.184814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.184814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.184814 (E_RNA) where: Base-Base interactions energy: -55.333 where: short stacking energy: -49.373 Base-Backbone interact. energy: 0.553 local terms energy: -137.404192 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -2.543 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: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -194.593708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.593708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.593708 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -57.782 Base-Backbone interact. energy: 1.795 local terms energy: -128.645439 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -1.594 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -723.291074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.291074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.291074 (E_RNA) where: Base-Base interactions energy: -470.181 where: short stacking energy: -207.923 Base-Backbone interact. energy: 0.343 local terms energy: -253.453316 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -686.088383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.088383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.088383 (E_RNA) where: Base-Base interactions energy: -457.246 where: short stacking energy: -188.494 Base-Backbone interact. energy: 0.768 local terms energy: -229.610155 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -64.214 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: 270 Temperature: 1.000000 Total energy: -655.888878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.888878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.888878 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -195.925 Base-Backbone interact. energy: -0.393 local terms energy: -237.520254 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -69.504 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -604.006795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.006795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006795 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -163.846 Base-Backbone interact. energy: 0.010 local terms energy: -218.078511 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -51.645 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -529.412520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.412520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412520 (E_RNA) where: Base-Base interactions energy: -320.720 where: short stacking energy: -141.598 Base-Backbone interact. energy: -0.596 local terms energy: -208.096334 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -37.419 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -485.806979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.806979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806979 (E_RNA) where: Base-Base interactions energy: -310.404 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.396 local terms energy: -175.007592 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -34.429 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -238.442477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.442477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.442477 (E_RNA) where: Base-Base interactions energy: -96.066 where: short stacking energy: -70.190 Base-Backbone interact. energy: -0.203 local terms energy: -142.173345 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -17.097 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -212.469972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.469972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.469972 (E_RNA) where: Base-Base interactions energy: -77.848 where: short stacking energy: -46.264 Base-Backbone interact. energy: -0.843 local terms energy: -133.779114 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: 10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -206.141238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.141238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.141238 (E_RNA) where: Base-Base interactions energy: -72.299 where: short stacking energy: -52.030 Base-Backbone interact. energy: -0.896 local terms energy: -132.945685 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: 8.819 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -172.574215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.574215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.574215 (E_RNA) where: Base-Base interactions energy: -64.701 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.106 local terms energy: -107.766932 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -4.000 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: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -711.974754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.974754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.974754 (E_RNA) where: Base-Base interactions energy: -467.092 where: short stacking energy: -198.139 Base-Backbone interact. energy: -0.315 local terms energy: -244.567162 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -74.742 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -719.006267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.006267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.006267 (E_RNA) where: Base-Base interactions energy: -460.900 where: short stacking energy: -206.609 Base-Backbone interact. energy: -1.608 local terms energy: -256.498394 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -69.886 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -642.711753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.711753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.711753 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -192.589 Base-Backbone interact. energy: -0.635 local terms energy: -236.359306 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -38.822 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: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -596.383832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.383832 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -162.872 Base-Backbone interact. energy: -1.545 local terms energy: -214.464051 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -47.218 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -553.963242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.963242 (E_RNA) where: Base-Base interactions energy: -340.811 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.898 local terms energy: -212.254375 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -48.725 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -482.981617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.981617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.981617 (E_RNA) where: Base-Base interactions energy: -291.574 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.225 local terms energy: -191.182242 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -33.074 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -234.311367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.311367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.311367 (E_RNA) where: Base-Base interactions energy: -94.262 where: short stacking energy: -72.025 Base-Backbone interact. energy: -0.742 local terms energy: -139.306896 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: 2.571 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: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -211.131792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.131792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.131792 (E_RNA) where: Base-Base interactions energy: -85.080 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.891 local terms energy: -125.160866 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -220.267955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.267955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.267955 (E_RNA) where: Base-Base interactions energy: -89.714 where: short stacking energy: -64.524 Base-Backbone interact. energy: -1.401 local terms energy: -129.152940 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: 1.718 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: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -188.183328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.183328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.183328 (E_RNA) where: Base-Base interactions energy: -55.211 where: short stacking energy: -29.421 Base-Backbone interact. energy: -0.868 local terms energy: -132.103846 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -717.675651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.675651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.675651 (E_RNA) where: Base-Base interactions energy: -472.991 where: short stacking energy: -199.271 Base-Backbone interact. energy: -0.272 local terms energy: -244.413406 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -64.435 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -721.369710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.369710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.369710 (E_RNA) where: Base-Base interactions energy: -496.766 where: short stacking energy: -208.616 Base-Backbone interact. energy: 0.935 local terms energy: -225.538689 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -64.202 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -638.230238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.230238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.230238 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -182.120 Base-Backbone interact. energy: 0.576 local terms energy: -216.206412 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -625.469099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.469099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.469099 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -183.281 Base-Backbone interact. energy: -0.883 local terms energy: -226.917227 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -61.060 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: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -559.462824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.462824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462824 (E_RNA) where: Base-Base interactions energy: -360.075 where: short stacking energy: -144.863 Base-Backbone interact. energy: 0.124 local terms energy: -199.511354 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -41.606 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: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -476.071158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.071158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.071158 (E_RNA) where: Base-Base interactions energy: -292.955 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.464 local terms energy: -182.651741 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -214.948846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.948846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.948846 (E_RNA) where: Base-Base interactions energy: -73.910 where: short stacking energy: -68.643 Base-Backbone interact. energy: -0.983 local terms energy: -140.055801 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -16.798 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -196.919060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.919060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.919060 (E_RNA) where: Base-Base interactions energy: -56.947 where: short stacking energy: -47.867 Base-Backbone interact. energy: -1.656 local terms energy: -138.316233 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: 0.631 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -227.009735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.009735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.009735 (E_RNA) where: Base-Base interactions energy: -110.576 where: short stacking energy: -67.035 Base-Backbone interact. energy: -0.634 local terms energy: -115.799947 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -6.247 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -190.719970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.719970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.719970 (E_RNA) where: Base-Base interactions energy: -61.513 where: short stacking energy: -53.804 Base-Backbone interact. energy: -0.927 local terms energy: -128.279640 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -721.618564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.618564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.618564 (E_RNA) where: Base-Base interactions energy: -481.556 where: short stacking energy: -211.465 Base-Backbone interact. energy: -0.364 local terms energy: -239.698772 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -66.156 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -703.782703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.782703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.782703 (E_RNA) where: Base-Base interactions energy: -466.166 where: short stacking energy: -197.587 Base-Backbone interact. energy: -0.400 local terms energy: -237.217088 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -63.256 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -631.969724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.969724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.969724 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -171.961 Base-Backbone interact. energy: 0.732 local terms energy: -227.676124 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -50.174 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: 273 Temperature: 1.050000 Total energy: -602.681806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.681806 (E_RNA) where: Base-Base interactions energy: -385.926 where: short stacking energy: -175.146 Base-Backbone interact. energy: -1.252 local terms energy: -215.503776 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -58.822 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -526.075203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.075203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.075203 (E_RNA) where: Base-Base interactions energy: -339.125 where: short stacking energy: -148.913 Base-Backbone interact. energy: -1.508 local terms energy: -185.442253 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -43.517 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -490.791836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.791836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.791836 (E_RNA) where: Base-Base interactions energy: -320.311 where: short stacking energy: -123.758 Base-Backbone interact. energy: 4.230 local terms energy: -174.710962 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -30.296 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -225.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.879616 (E_RNA) where: Base-Base interactions energy: -91.813 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.397 local terms energy: -133.669322 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: 6.547 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -205.200580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.200580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.200580 (E_RNA) where: Base-Base interactions energy: -77.229 where: short stacking energy: -53.071 Base-Backbone interact. energy: -0.890 local terms energy: -127.081313 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -30.162 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -202.193821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.193821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.193821 (E_RNA) where: Base-Base interactions energy: -73.420 where: short stacking energy: -53.812 Base-Backbone interact. energy: -0.964 local terms energy: -127.810118 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -0.228 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -182.199726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.199726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.199726 (E_RNA) where: Base-Base interactions energy: -66.591 where: short stacking energy: -45.659 Base-Backbone interact. energy: -0.680 local terms energy: -114.929031 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: 7.617 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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -718.289932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.289932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.289932 (E_RNA) where: Base-Base interactions energy: -484.283 where: short stacking energy: -206.468 Base-Backbone interact. energy: 0.292 local terms energy: -234.298604 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -67.293 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: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -703.358560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.358560 (E_RNA) where: Base-Base interactions energy: -456.473 where: short stacking energy: -193.335 Base-Backbone interact. energy: -0.244 local terms energy: -246.641630 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -38.874 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -647.753220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.753220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.753220 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -185.175 Base-Backbone interact. energy: -0.499 local terms energy: -229.561739 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -66.862 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: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -600.879370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.879370 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -170.434 Base-Backbone interact. energy: -1.126 local terms energy: -202.708862 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -26.234 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -512.975392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975392 (E_RNA) where: Base-Base interactions energy: -323.946 where: short stacking energy: -129.220 Base-Backbone interact. energy: 0.720 local terms energy: -189.749148 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -33.777 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -480.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.569444 (E_RNA) where: Base-Base interactions energy: -299.078 where: short stacking energy: -122.950 Base-Backbone interact. energy: 1.498 local terms energy: -182.989378 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -30.835 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -214.710132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.710132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.710132 (E_RNA) where: Base-Base interactions energy: -61.059 where: short stacking energy: -44.417 Base-Backbone interact. energy: -0.481 local terms energy: -153.170709 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -2.986 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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -224.700753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.700753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.700753 (E_RNA) where: Base-Base interactions energy: -72.892 where: short stacking energy: -63.193 Base-Backbone interact. energy: -0.476 local terms energy: -151.332827 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -1.857 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -219.202097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.202097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.202097 (E_RNA) where: Base-Base interactions energy: -95.709 where: short stacking energy: -46.852 Base-Backbone interact. energy: -0.322 local terms energy: -123.170778 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: 0.257 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -188.814250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.814250 (E_RNA) where: Base-Base interactions energy: -64.054 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.632 local terms energy: -124.127842 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: 8.021 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -715.463284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.463284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.463284 (E_RNA) where: Base-Base interactions energy: -461.996 where: short stacking energy: -208.360 Base-Backbone interact. energy: -0.482 local terms energy: -252.984606 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -36.410 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -673.335516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.335516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.335516 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -214.513 Base-Backbone interact. energy: 0.945 local terms energy: -238.949524 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -68.050 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: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -667.518207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.518207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.518207 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -183.545 Base-Backbone interact. energy: -0.716 local terms energy: -222.999165 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -56.708 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -604.810077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.810077 (E_RNA) where: Base-Base interactions energy: -398.697 where: short stacking energy: -161.547 Base-Backbone interact. energy: 0.228 local terms energy: -206.340684 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -486.147847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.147847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.147847 (E_RNA) where: Base-Base interactions energy: -299.864 where: short stacking energy: -128.034 Base-Backbone interact. energy: -1.097 local terms energy: -185.186871 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -32.922 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: 275 Temperature: 1.150000 Total energy: -524.660965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660965 (E_RNA) where: Base-Base interactions energy: -337.220 where: short stacking energy: -136.656 Base-Backbone interact. energy: 1.684 local terms energy: -189.124305 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -32.964 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -232.347193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.347193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.347193 (E_RNA) where: Base-Base interactions energy: -87.579 where: short stacking energy: -77.691 Base-Backbone interact. energy: 1.149 local terms energy: -145.917617 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -5.922 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -211.794076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.794076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.794076 (E_RNA) where: Base-Base interactions energy: -63.922 where: short stacking energy: -59.669 Base-Backbone interact. energy: -0.261 local terms energy: -147.611815 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -4.904 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -190.685981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.685981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.685981 (E_RNA) where: Base-Base interactions energy: -54.388 where: short stacking energy: -50.325 Base-Backbone interact. energy: 1.037 local terms energy: -137.334935 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: 3.134 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -201.433265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.433265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.433265 (E_RNA) where: Base-Base interactions energy: -66.347 where: short stacking energy: -54.341 Base-Backbone interact. energy: 0.368 local terms energy: -135.453777 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -2.959 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -691.472861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.472861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.472861 (E_RNA) where: Base-Base interactions energy: -455.039 where: short stacking energy: -218.423 Base-Backbone interact. energy: -0.022 local terms energy: -236.411167 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -75.997 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -714.318186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.318186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.318186 (E_RNA) where: Base-Base interactions energy: -478.267 where: short stacking energy: -206.587 Base-Backbone interact. energy: -0.783 local terms energy: -235.267649 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -70.231 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -669.095057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.095057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.095057 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -200.631 Base-Backbone interact. energy: -1.527 local terms energy: -232.815947 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -33.322 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -600.278942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278942 (E_RNA) where: Base-Base interactions energy: -376.889 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.344 local terms energy: -223.046266 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -54.454 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -517.495347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.495347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.495347 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -137.226 Base-Backbone interact. energy: 2.047 local terms energy: -166.067259 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -26.924 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: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -482.082269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.082269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.082269 (E_RNA) where: Base-Base interactions energy: -307.366 where: short stacking energy: -141.661 Base-Backbone interact. energy: 2.265 local terms energy: -176.981083 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -30.395 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -259.591367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.591367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.591367 (E_RNA) where: Base-Base interactions energy: -103.204 where: short stacking energy: -79.996 Base-Backbone interact. energy: 2.196 local terms energy: -158.583434 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -5.793 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: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -224.916179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.916179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.916179 (E_RNA) where: Base-Base interactions energy: -83.430 where: short stacking energy: -74.656 Base-Backbone interact. energy: 0.405 local terms energy: -141.891214 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -11.563 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -200.112676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.112676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.112676 (E_RNA) where: Base-Base interactions energy: -71.037 where: short stacking energy: -56.714 Base-Backbone interact. energy: 0.765 local terms energy: -129.840253 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: 14.867 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -206.699417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.699417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.699417 (E_RNA) where: Base-Base interactions energy: -75.313 where: short stacking energy: -68.486 Base-Backbone interact. energy: -1.110 local terms energy: -130.276640 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -3.620 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -671.454389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.454389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.454389 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -191.139 Base-Backbone interact. energy: -0.600 local terms energy: -239.367463 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -63.036 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -712.517228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.517228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.517228 (E_RNA) where: Base-Base interactions energy: -465.633 where: short stacking energy: -209.745 Base-Backbone interact. energy: -0.935 local terms energy: -245.948644 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -64.524 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: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -677.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.286059 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -181.885 Base-Backbone interact. energy: -1.594 local terms energy: -239.136792 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -68.756 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -606.315886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.315886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.315886 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.257 local terms energy: -214.742897 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -51.544 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: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -546.420261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420261 (E_RNA) where: Base-Base interactions energy: -345.032 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.424 local terms energy: -200.964606 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -44.312 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -440.808512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.808512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.808512 (E_RNA) where: Base-Base interactions energy: -274.252 where: short stacking energy: -127.957 Base-Backbone interact. energy: -1.730 local terms energy: -164.827273 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -26.367 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -235.202047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.202047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.202047 (E_RNA) where: Base-Base interactions energy: -88.172 where: short stacking energy: -68.095 Base-Backbone interact. energy: -0.544 local terms energy: -146.485398 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -8.730 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -210.905399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.905399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.905399 (E_RNA) where: Base-Base interactions energy: -77.165 where: short stacking energy: -47.698 Base-Backbone interact. energy: 1.158 local terms energy: -134.898339 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: 5.335 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -187.122565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.122565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.122565 (E_RNA) where: Base-Base interactions energy: -67.384 where: short stacking energy: -55.840 Base-Backbone interact. energy: -0.727 local terms energy: -119.011953 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -0.559 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -189.645477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.645477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.645477 (E_RNA) where: Base-Base interactions energy: -49.311 where: short stacking energy: -38.266 Base-Backbone interact. energy: -1.417 local terms energy: -138.918089 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: 4.189 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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -721.489728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.489728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.489728 (E_RNA) where: Base-Base interactions energy: -472.763 where: short stacking energy: -204.897 Base-Backbone interact. energy: -0.974 local terms energy: -247.752807 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -70.414 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -651.678259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.678259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.678259 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -204.386 Base-Backbone interact. energy: -0.554 local terms energy: -232.601175 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -69.110 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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -642.889648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.889648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.889648 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -185.335 Base-Backbone interact. energy: -0.195 local terms energy: -206.866293 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -56.057 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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -634.438992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.438992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.438992 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -179.724 Base-Backbone interact. energy: -1.300 local terms energy: -226.712770 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -55.231 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -561.476449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.476449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.476449 (E_RNA) where: Base-Base interactions energy: -355.932 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.603 local terms energy: -204.941568 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.556 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -451.369173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.369173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.369173 (E_RNA) where: Base-Base interactions energy: -274.798 where: short stacking energy: -131.028 Base-Backbone interact. energy: 0.564 local terms energy: -177.134914 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -22.807 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -230.526584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.526584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.526584 (E_RNA) where: Base-Base interactions energy: -94.334 where: short stacking energy: -67.057 Base-Backbone interact. energy: 1.358 local terms energy: -137.550253 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -2.032 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -211.704517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.704517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.704517 (E_RNA) where: Base-Base interactions energy: -80.559 where: short stacking energy: -60.151 Base-Backbone interact. energy: -1.245 local terms energy: -129.900532 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -1.507 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -202.727007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.727007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.727007 (E_RNA) where: Base-Base interactions energy: -68.039 where: short stacking energy: -55.017 Base-Backbone interact. energy: -0.384 local terms energy: -134.304195 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -186.891956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.891956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.891956 (E_RNA) where: Base-Base interactions energy: -46.724 where: short stacking energy: -39.168 Base-Backbone interact. energy: -0.791 local terms energy: -139.376746 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: 5.454 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: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -733.903432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.903432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.903432 (E_RNA) where: Base-Base interactions energy: -491.197 where: short stacking energy: -208.604 Base-Backbone interact. energy: 0.460 local terms energy: -243.166009 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -73.096 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -672.586417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.586417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.586417 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -198.476 Base-Backbone interact. energy: -0.420 local terms energy: -236.793187 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -68.478 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -652.871855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.871855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.871855 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.655 local terms energy: -223.732231 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -56.509 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -559.967503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967503 (E_RNA) where: Base-Base interactions energy: -369.617 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.951 local terms energy: -189.399402 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -44.993 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -608.565496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.565496 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -178.243 Base-Backbone interact. energy: -1.199 local terms energy: -198.697489 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -24.344 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: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -466.003085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.003085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.003085 (E_RNA) where: Base-Base interactions energy: -292.498 where: short stacking energy: -117.219 Base-Backbone interact. energy: 0.165 local terms energy: -173.669526 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -23.072 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -231.738734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.738734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.738734 (E_RNA) where: Base-Base interactions energy: -90.299 where: short stacking energy: -56.360 Base-Backbone interact. energy: 0.855 local terms energy: -142.294464 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: 4.483 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: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -226.169218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.169218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.169218 (E_RNA) where: Base-Base interactions energy: -89.094 where: short stacking energy: -52.796 Base-Backbone interact. energy: 0.264 local terms energy: -137.339180 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -5.791 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: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -210.760063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.760063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.760063 (E_RNA) where: Base-Base interactions energy: -96.674 where: short stacking energy: -56.722 Base-Backbone interact. energy: -0.195 local terms energy: -113.891021 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -15.447 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: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -178.859585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.859585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.859585 (E_RNA) where: Base-Base interactions energy: -51.777 where: short stacking energy: -41.674 Base-Backbone interact. energy: 0.695 local terms energy: -127.777509 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: 5.517 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: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -731.636282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.636282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.636282 (E_RNA) where: Base-Base interactions energy: -475.402 where: short stacking energy: -203.267 Base-Backbone interact. energy: -0.370 local terms energy: -255.864295 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -71.489 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -692.505732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.505732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.505732 (E_RNA) where: Base-Base interactions energy: -453.891 where: short stacking energy: -206.998 Base-Backbone interact. energy: -0.332 local terms energy: -238.282889 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -70.739 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -634.527652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.527652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.527652 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -194.459 Base-Backbone interact. energy: 1.291 local terms energy: -220.622822 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -58.657 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -598.504434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.504434 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.841 local terms energy: -213.957851 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -50.706 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -617.118012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.118012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.118012 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -173.555 Base-Backbone interact. energy: -1.909 local terms energy: -209.264012 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -52.702 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: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -513.027628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.027628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.027628 (E_RNA) where: Base-Base interactions energy: -337.515 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.958 local terms energy: -174.554437 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -39.144 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -280.090891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.090891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.090891 (E_RNA) where: Base-Base interactions energy: -137.095 where: short stacking energy: -76.378 Base-Backbone interact. energy: 0.914 local terms energy: -143.909802 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -10.608 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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -186.876431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.876431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.876431 (E_RNA) where: Base-Base interactions energy: -51.044 where: short stacking energy: -32.354 Base-Backbone interact. energy: -1.093 local terms energy: -134.739370 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: 12.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -227.675128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.675128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.675128 (E_RNA) where: Base-Base interactions energy: -86.915 where: short stacking energy: -67.526 Base-Backbone interact. energy: -0.407 local terms energy: -140.353504 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.334 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -181.319788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.319788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.319788 (E_RNA) where: Base-Base interactions energy: -47.754 where: short stacking energy: -41.425 Base-Backbone interact. energy: -0.489 local terms energy: -133.076371 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: 9.157 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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -737.685233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.685233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.685233 (E_RNA) where: Base-Base interactions energy: -477.298 where: short stacking energy: -213.539 Base-Backbone interact. energy: -0.104 local terms energy: -260.283769 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -73.696 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -699.721678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.721678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.721678 (E_RNA) where: Base-Base interactions energy: -462.921 where: short stacking energy: -229.879 Base-Backbone interact. energy: 0.516 local terms energy: -237.317292 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -71.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -663.533083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.533083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.533083 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -186.765 Base-Backbone interact. energy: 0.047 local terms energy: -231.997307 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -64.572 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -629.530096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.530096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.530096 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -179.347 Base-Backbone interact. energy: -0.290 local terms energy: -210.167746 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -53.471 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: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -537.298077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.298077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.298077 (E_RNA) where: Base-Base interactions energy: -349.507 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.522 local terms energy: -187.269522 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -31.740 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -554.345414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.345414 (E_RNA) where: Base-Base interactions energy: -371.690 where: short stacking energy: -144.637 Base-Backbone interact. energy: 0.390 local terms energy: -183.045098 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -44.228 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -296.270598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.270598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.270598 (E_RNA) where: Base-Base interactions energy: -132.597 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.925 local terms energy: -162.748275 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -7.804 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -217.266004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.266004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.266004 (E_RNA) where: Base-Base interactions energy: -73.905 where: short stacking energy: -64.602 Base-Backbone interact. energy: -0.669 local terms energy: -142.692098 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -5.585 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -222.036689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.036689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.036689 (E_RNA) where: Base-Base interactions energy: -83.575 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.565 local terms energy: -137.896731 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -7.875 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -208.290402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.290402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.290402 (E_RNA) where: Base-Base interactions energy: -70.846 where: short stacking energy: -54.008 Base-Backbone interact. energy: 1.381 local terms energy: -138.824843 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: 5.031 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: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -723.446601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.446601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.446601 (E_RNA) where: Base-Base interactions energy: -467.391 where: short stacking energy: -204.150 Base-Backbone interact. energy: -0.355 local terms energy: -255.699896 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -31.727 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: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -701.879606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.879606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.879606 (E_RNA) where: Base-Base interactions energy: -461.074 where: short stacking energy: -214.180 Base-Backbone interact. energy: 0.270 local terms energy: -241.076070 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -70.096 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -657.763366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.763366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.763366 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -186.411 Base-Backbone interact. energy: -0.301 local terms energy: -219.848507 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -51.163 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: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -618.060310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.060310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.060310 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -164.082 Base-Backbone interact. energy: 0.077 local terms energy: -211.840698 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -56.385 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -539.987002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987002 (E_RNA) where: Base-Base interactions energy: -373.105 where: short stacking energy: -153.632 Base-Backbone interact. energy: 1.402 local terms energy: -168.284221 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -41.968 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -489.944513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.944513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.944513 (E_RNA) where: Base-Base interactions energy: -306.662 where: short stacking energy: -122.847 Base-Backbone interact. energy: 0.766 local terms energy: -184.048696 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -30.565 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -278.261417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.261417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.261417 (E_RNA) where: Base-Base interactions energy: -122.679 where: short stacking energy: -63.282 Base-Backbone interact. energy: -0.674 local terms energy: -154.908425 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -8.758 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: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -206.205767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.205767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.205767 (E_RNA) where: Base-Base interactions energy: -81.386 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.424 local terms energy: -124.395258 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: 7.187 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: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -177.082730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.082730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.082730 (E_RNA) where: Base-Base interactions energy: -49.854 where: short stacking energy: -49.930 Base-Backbone interact. energy: 1.744 local terms energy: -128.972363 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.316 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -198.626653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.626653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.626653 (E_RNA) where: Base-Base interactions energy: -76.489 where: short stacking energy: -48.525 Base-Backbone interact. energy: 4.284 local terms energy: -126.421976 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: 11.426 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: 283 Temperature: 0.900000 Total energy: -736.413097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.413097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.413097 (E_RNA) where: Base-Base interactions energy: -475.422 where: short stacking energy: -230.876 Base-Backbone interact. energy: -0.292 local terms energy: -260.698760 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -76.942 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: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -701.071195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.071195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.071195 (E_RNA) where: Base-Base interactions energy: -474.889 where: short stacking energy: -196.955 Base-Backbone interact. energy: -0.363 local terms energy: -225.819689 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -65.459 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -645.571471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.571471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.571471 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -188.253 Base-Backbone interact. energy: -0.569 local terms energy: -227.436967 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -61.339 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -615.609111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.609111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.609111 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.637 local terms energy: -203.480165 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -51.790 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: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -542.222983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.222983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.222983 (E_RNA) where: Base-Base interactions energy: -352.646 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.947 local terms energy: -188.629835 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -41.519 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -498.514435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.514435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.514435 (E_RNA) where: Base-Base interactions energy: -313.138 where: short stacking energy: -120.609 Base-Backbone interact. energy: 0.703 local terms energy: -186.079723 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -36.721 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -259.080285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.080285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.080285 (E_RNA) where: Base-Base interactions energy: -126.819 where: short stacking energy: -68.908 Base-Backbone interact. energy: -1.172 local terms energy: -131.088929 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: 3.412 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -223.515867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.515867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.515867 (E_RNA) where: Base-Base interactions energy: -95.410 where: short stacking energy: -68.683 Base-Backbone interact. energy: 1.529 local terms energy: -129.634589 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: 1.841 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: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -211.408435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.408435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.408435 (E_RNA) where: Base-Base interactions energy: -72.550 where: short stacking energy: -53.001 Base-Backbone interact. energy: -1.775 local terms energy: -137.083615 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -2.742 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -188.680242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.680242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.680242 (E_RNA) where: Base-Base interactions energy: -54.860 where: short stacking energy: -47.286 Base-Backbone interact. energy: 0.080 local terms energy: -133.899470 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: 0.660 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -742.902031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.902031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.902031 (E_RNA) where: Base-Base interactions energy: -485.268 where: short stacking energy: -216.224 Base-Backbone interact. energy: -0.096 local terms energy: -257.538186 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -75.645 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -694.331685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.331685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.331685 (E_RNA) where: Base-Base interactions energy: -456.551 where: short stacking energy: -189.549 Base-Backbone interact. energy: -1.375 local terms energy: -236.405384 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -61.630 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -632.112535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.112535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.112535 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -190.167 Base-Backbone interact. energy: -0.799 local terms energy: -222.473187 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -54.883 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -566.567928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567928 (E_RNA) where: Base-Base interactions energy: -359.856 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.423 local terms energy: -206.288739 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -45.026 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -544.585848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.585848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585848 (E_RNA) where: Base-Base interactions energy: -355.029 where: short stacking energy: -141.722 Base-Backbone interact. energy: 1.426 local terms energy: -190.983455 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -31.084 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: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -536.018195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.018195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.018195 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -140.612 Base-Backbone interact. energy: -3.470 local terms energy: -187.914691 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -36.320 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: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -233.429201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.429201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.429201 (E_RNA) where: Base-Base interactions energy: -83.120 where: short stacking energy: -76.213 Base-Backbone interact. energy: -2.589 local terms energy: -147.720635 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -7.462 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -260.474338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.474338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.474338 (E_RNA) where: Base-Base interactions energy: -127.532 where: short stacking energy: -72.283 Base-Backbone interact. energy: 0.622 local terms energy: -133.564192 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -11.792 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: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -205.468085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.468085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.468085 (E_RNA) where: Base-Base interactions energy: -84.697 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.813 local terms energy: -119.958739 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: 13.678 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -175.526212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.526212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.526212 (E_RNA) where: Base-Base interactions energy: -66.324 where: short stacking energy: -52.333 Base-Backbone interact. energy: 1.352 local terms energy: -110.553407 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: 2.587 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -729.641040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.641040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.641040 (E_RNA) where: Base-Base interactions energy: -472.657 where: short stacking energy: -209.421 Base-Backbone interact. energy: 0.541 local terms energy: -257.524901 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -77.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -699.994653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.994653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.994653 (E_RNA) where: Base-Base interactions energy: -468.813 where: short stacking energy: -183.399 Base-Backbone interact. energy: 1.109 local terms energy: -232.290366 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -58.500 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -622.856178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.856178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.856178 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -183.856 Base-Backbone interact. energy: 0.492 local terms energy: -215.189277 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -57.048 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -609.422933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.422933 (E_RNA) where: Base-Base interactions energy: -398.961 where: short stacking energy: -170.084 Base-Backbone interact. energy: -3.261 local terms energy: -207.200891 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -59.140 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -545.501768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.501768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.501768 (E_RNA) where: Base-Base interactions energy: -356.617 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.452 local terms energy: -188.433244 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -514.629934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.629934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.629934 (E_RNA) where: Base-Base interactions energy: -309.883 where: short stacking energy: -137.421 Base-Backbone interact. energy: -1.177 local terms energy: -203.570076 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -45.858 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -245.057756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.057756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.057756 (E_RNA) where: Base-Base interactions energy: -90.113 where: short stacking energy: -72.649 Base-Backbone interact. energy: 1.134 local terms energy: -156.078821 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -8.053 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -229.515926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.515926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.515926 (E_RNA) where: Base-Base interactions energy: -90.344 where: short stacking energy: -51.886 Base-Backbone interact. energy: -0.480 local terms energy: -138.692044 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: 7.793 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -185.984046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.984046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.984046 (E_RNA) where: Base-Base interactions energy: -76.505 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.885 local terms energy: -108.593706 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: 8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -187.976663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.976663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.976663 (E_RNA) where: Base-Base interactions energy: -76.253 where: short stacking energy: -46.926 Base-Backbone interact. energy: 3.885 local terms energy: -115.608850 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: 5.606 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: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -741.365455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.365455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.365455 (E_RNA) where: Base-Base interactions energy: -483.065 where: short stacking energy: -223.969 Base-Backbone interact. energy: -0.985 local terms energy: -257.315028 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -80.108 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -723.572045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.572045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.572045 (E_RNA) where: Base-Base interactions energy: -495.136 where: short stacking energy: -217.795 Base-Backbone interact. energy: -0.145 local terms energy: -228.290865 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -70.671 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: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -631.216493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.216493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.216493 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -179.044 Base-Backbone interact. energy: -0.376 local terms energy: -231.186373 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -62.842 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -598.917477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.917477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917477 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -164.193 Base-Backbone interact. energy: 2.491 local terms energy: -201.879984 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -47.534 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -541.568077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568077 (E_RNA) where: Base-Base interactions energy: -353.775 where: short stacking energy: -149.728 Base-Backbone interact. energy: 0.780 local terms energy: -188.573144 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -43.696 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -507.127107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.127107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.127107 (E_RNA) where: Base-Base interactions energy: -323.153 where: short stacking energy: -127.869 Base-Backbone interact. energy: 0.462 local terms energy: -184.436289 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -34.480 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: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -239.800266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.800266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.800266 (E_RNA) where: Base-Base interactions energy: -93.144 where: short stacking energy: -64.723 Base-Backbone interact. energy: -0.621 local terms energy: -146.036173 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: 1.867 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -228.870034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.870034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.870034 (E_RNA) where: Base-Base interactions energy: -89.780 where: short stacking energy: -63.294 Base-Backbone interact. energy: -0.084 local terms energy: -139.005790 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -4.300 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: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -203.412219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.412219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.412219 (E_RNA) where: Base-Base interactions energy: -62.675 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.639 local terms energy: -140.098016 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -0.411 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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -174.047686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.047686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.047686 (E_RNA) where: Base-Base interactions energy: -55.137 where: short stacking energy: -51.283 Base-Backbone interact. energy: -1.401 local terms energy: -117.509669 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: 5.135 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -743.425160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.425160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.425160 (E_RNA) where: Base-Base interactions energy: -483.165 where: short stacking energy: -215.671 Base-Backbone interact. energy: -0.070 local terms energy: -260.190845 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -33.702 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -714.269883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.269883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.269883 (E_RNA) where: Base-Base interactions energy: -474.322 where: short stacking energy: -202.204 Base-Backbone interact. energy: -1.150 local terms energy: -238.798508 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -60.366 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -629.497706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.497706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.497706 (E_RNA) where: Base-Base interactions energy: -393.928 where: short stacking energy: -185.596 Base-Backbone interact. energy: -0.758 local terms energy: -234.812197 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -62.406 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -566.169102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.169102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.169102 (E_RNA) where: Base-Base interactions energy: -367.523 where: short stacking energy: -160.627 Base-Backbone interact. energy: -2.413 local terms energy: -196.233543 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -33.485 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -517.731989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.731989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.731989 (E_RNA) where: Base-Base interactions energy: -325.003 where: short stacking energy: -134.205 Base-Backbone interact. energy: -2.321 local terms energy: -190.407831 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -41.694 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -486.690500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.690500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.690500 (E_RNA) where: Base-Base interactions energy: -288.286 where: short stacking energy: -128.665 Base-Backbone interact. energy: -1.353 local terms energy: -197.051378 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -32.986 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: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -230.120916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.120916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.120916 (E_RNA) where: Base-Base interactions energy: -79.540 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.587 local terms energy: -149.994004 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -4.020 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -209.765024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.765024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.765024 (E_RNA) where: Base-Base interactions energy: -62.556 where: short stacking energy: -47.231 Base-Backbone interact. energy: -1.668 local terms energy: -145.540865 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: 1.752 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -208.893190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.893190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.893190 (E_RNA) where: Base-Base interactions energy: -76.961 where: short stacking energy: -56.247 Base-Backbone interact. energy: -0.969 local terms energy: -130.962838 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: 7.086 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: 287 Temperature: 1.350000 Total energy: -189.827373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.827373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.827373 (E_RNA) where: Base-Base interactions energy: -50.950 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.302 local terms energy: -138.575519 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: 5.272 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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -742.737366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.737366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.737366 (E_RNA) where: Base-Base interactions energy: -489.523 where: short stacking energy: -226.219 Base-Backbone interact. energy: -0.134 local terms energy: -253.081027 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -73.571 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -720.968766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.968766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.968766 (E_RNA) where: Base-Base interactions energy: -495.532 where: short stacking energy: -205.892 Base-Backbone interact. energy: -0.024 local terms energy: -225.412394 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -63.716 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: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -649.602167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.602167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.602167 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -194.396 Base-Backbone interact. energy: -1.533 local terms energy: -229.976274 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -65.508 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: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -571.405160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.405160 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -143.935 Base-Backbone interact. energy: 1.380 local terms energy: -205.408060 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -41.601 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -549.104626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.104626 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.310 local terms energy: -182.690170 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.086 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: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -471.067232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.067232 (E_RNA) where: Base-Base interactions energy: -299.031 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.358 local terms energy: -171.677437 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -28.276 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: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -262.749282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.749282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.749282 (E_RNA) where: Base-Base interactions energy: -115.417 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.541 local terms energy: -146.792096 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -6.205 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -201.435852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.435852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.435852 (E_RNA) where: Base-Base interactions energy: -58.397 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.189 local terms energy: -142.849893 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -7.558 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -250.363486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.363486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.363486 (E_RNA) where: Base-Base interactions energy: -111.636 where: short stacking energy: -47.230 Base-Backbone interact. energy: -1.218 local terms energy: -137.509477 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: 3.004 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -169.019499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.019499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.019499 (E_RNA) where: Base-Base interactions energy: -49.891 where: short stacking energy: -36.719 Base-Backbone interact. energy: 1.804 local terms energy: -120.932015 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: 15.123 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -737.419183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.419183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.419183 (E_RNA) where: Base-Base interactions energy: -488.998 where: short stacking energy: -220.045 Base-Backbone interact. energy: -2.015 local terms energy: -246.406571 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -73.418 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: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -733.024581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.024581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.024581 (E_RNA) where: Base-Base interactions energy: -491.117 where: short stacking energy: -190.101 Base-Backbone interact. energy: -0.514 local terms energy: -241.393182 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -67.691 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -632.221919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.221919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.221919 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -206.375 Base-Backbone interact. energy: -0.407 local terms energy: -215.552754 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -62.303 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -591.398635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398635 (E_RNA) where: Base-Base interactions energy: -385.215 where: short stacking energy: -163.990 Base-Backbone interact. energy: -1.225 local terms energy: -204.958805 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -44.415 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -571.804432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.804432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.804432 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.038 local terms energy: -208.165214 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -52.640 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -463.395219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.395219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.395219 (E_RNA) where: Base-Base interactions energy: -276.590 where: short stacking energy: -125.785 Base-Backbone interact. energy: -0.084 local terms energy: -186.720486 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -288.436775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.436775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.436775 (E_RNA) where: Base-Base interactions energy: -147.364 where: short stacking energy: -82.688 Base-Backbone interact. energy: -2.383 local terms energy: -138.689629 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -18.714 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -258.261133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.261133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.261133 (E_RNA) where: Base-Base interactions energy: -117.757 where: short stacking energy: -66.092 Base-Backbone interact. energy: 0.316 local terms energy: -140.820026 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -5.355 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -197.036744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.036744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.036744 (E_RNA) where: Base-Base interactions energy: -67.340 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.096 local terms energy: -129.601075 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: 7.653 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -180.030678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.030678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.030678 (E_RNA) where: Base-Base interactions energy: -74.526 where: short stacking energy: -47.333 Base-Backbone interact. energy: 0.371 local terms energy: -105.875365 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: 7.620 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -736.507042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.507042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.507042 (E_RNA) where: Base-Base interactions energy: -475.797 where: short stacking energy: -229.865 Base-Backbone interact. energy: 0.019 local terms energy: -260.729573 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -76.089 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -721.868981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.868981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.868981 (E_RNA) where: Base-Base interactions energy: -481.800 where: short stacking energy: -193.598 Base-Backbone interact. energy: -0.766 local terms energy: -239.303054 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -644.441787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.441787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.441787 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -195.385 Base-Backbone interact. energy: -0.456 local terms energy: -228.443925 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -67.986 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -609.758941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.758941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.758941 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -173.280 Base-Backbone interact. energy: 0.082 local terms energy: -192.794647 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -47.229 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -545.675047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.675047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.675047 (E_RNA) where: Base-Base interactions energy: -344.301 where: short stacking energy: -151.316 Base-Backbone interact. energy: 0.491 local terms energy: -201.864618 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -40.949 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -438.641740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.641740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.641740 (E_RNA) where: Base-Base interactions energy: -260.026 where: short stacking energy: -122.493 Base-Backbone interact. energy: 0.333 local terms energy: -178.948090 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -27.145 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -297.682454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.682454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.682454 (E_RNA) where: Base-Base interactions energy: -159.388 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.956 local terms energy: -137.338932 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -3.930 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: 290 Temperature: 1.250000 Total energy: -226.035699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.035699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.035699 (E_RNA) where: Base-Base interactions energy: -80.449 where: short stacking energy: -60.015 Base-Backbone interact. energy: -0.231 local terms energy: -145.356296 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -220.586746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.586746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.586746 (E_RNA) where: Base-Base interactions energy: -66.932 where: short stacking energy: -48.910 Base-Backbone interact. energy: -0.451 local terms energy: -153.203125 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: 7.086 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -192.621882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.621882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.621882 (E_RNA) where: Base-Base interactions energy: -68.429 where: short stacking energy: -55.684 Base-Backbone interact. energy: -0.998 local terms energy: -123.194882 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: 3.857 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -731.846036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.846036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.846036 (E_RNA) where: Base-Base interactions energy: -471.486 where: short stacking energy: -206.187 Base-Backbone interact. energy: -0.922 local terms energy: -259.437678 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -70.282 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -722.014622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.014622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.014622 (E_RNA) where: Base-Base interactions energy: -484.821 where: short stacking energy: -191.419 Base-Backbone interact. energy: 0.932 local terms energy: -238.125506 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -64.235 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -663.516647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.516647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.516647 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -189.646 Base-Backbone interact. energy: -0.865 local terms energy: -238.543705 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -66.842 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: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -598.287988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287988 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -158.607 Base-Backbone interact. energy: 0.263 local terms energy: -203.906953 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.453 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -565.067240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.067240 (E_RNA) where: Base-Base interactions energy: -346.736 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.443 local terms energy: -217.888837 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -43.819 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -420.796092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.796092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.796092 (E_RNA) where: Base-Base interactions energy: -248.021 where: short stacking energy: -113.400 Base-Backbone interact. energy: -1.173 local terms energy: -171.601949 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -27.282 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: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -312.168760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.168760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.168760 (E_RNA) where: Base-Base interactions energy: -157.791 where: short stacking energy: -92.807 Base-Backbone interact. energy: -0.455 local terms energy: -153.922334 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -15.601 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -274.258512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.258512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.258512 (E_RNA) where: Base-Base interactions energy: -123.736 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.074 local terms energy: -150.448204 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -9.069 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -192.077175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.077175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.077175 (E_RNA) where: Base-Base interactions energy: -77.404 where: short stacking energy: -40.898 Base-Backbone interact. energy: -0.981 local terms energy: -113.691793 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: 13.146 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: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -187.359393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.359393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.359393 (E_RNA) where: Base-Base interactions energy: -53.551 where: short stacking energy: -41.042 Base-Backbone interact. energy: 0.997 local terms energy: -134.804755 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -2.617 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -740.143069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.143069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.143069 (E_RNA) where: Base-Base interactions energy: -487.913 where: short stacking energy: -220.595 Base-Backbone interact. energy: -0.936 local terms energy: -251.294167 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -79.061 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -710.974267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.974267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.974267 (E_RNA) where: Base-Base interactions energy: -478.134 where: short stacking energy: -194.285 Base-Backbone interact. energy: -0.405 local terms energy: -232.435693 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -66.166 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -637.452846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.452846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.452846 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -170.848 Base-Backbone interact. energy: -1.689 local terms energy: -222.375747 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -56.117 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -593.202973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.202973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202973 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.429 local terms energy: -185.791553 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.386 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: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -575.589584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.589584 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -155.280 Base-Backbone interact. energy: -1.950 local terms energy: -201.360067 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.831 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -422.382499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.382499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.382499 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.467 local terms energy: -169.557215 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -31.069 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: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -295.148885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.148885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.148885 (E_RNA) where: Base-Base interactions energy: -154.300 where: short stacking energy: -81.517 Base-Backbone interact. energy: 0.371 local terms energy: -141.220650 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -9.808 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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -279.004320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.004320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.004320 (E_RNA) where: Base-Base interactions energy: -127.640 where: short stacking energy: -66.345 Base-Backbone interact. energy: -0.413 local terms energy: -150.950769 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -2.802 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -195.628473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.628473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.628473 (E_RNA) where: Base-Base interactions energy: -75.631 where: short stacking energy: -34.169 Base-Backbone interact. energy: -1.188 local terms energy: -118.809025 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: 10.852 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: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -176.888150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.888150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.888150 (E_RNA) where: Base-Base interactions energy: -63.787 where: short stacking energy: -46.139 Base-Backbone interact. energy: -0.447 local terms energy: -112.654000 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: 12.674 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -729.113299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.113299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.113299 (E_RNA) where: Base-Base interactions energy: -479.441 where: short stacking energy: -220.184 Base-Backbone interact. energy: -0.490 local terms energy: -249.182668 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -73.856 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -703.210367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.210367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.210367 (E_RNA) where: Base-Base interactions energy: -475.037 where: short stacking energy: -194.729 Base-Backbone interact. energy: 1.502 local terms energy: -229.675862 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -632.689425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.689425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.689425 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.618 local terms energy: -214.540677 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -55.081 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -612.224067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.224067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224067 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.845 local terms energy: -194.904409 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -41.608 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -631.777010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.777010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.777010 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -173.935 Base-Backbone interact. energy: -0.125 local terms energy: -218.142843 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -54.723 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: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -398.413373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.413373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.413373 (E_RNA) where: Base-Base interactions energy: -215.701 where: short stacking energy: -89.197 Base-Backbone interact. energy: 0.604 local terms energy: -183.316245 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -24.940 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -288.123683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.123683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.123683 (E_RNA) where: Base-Base interactions energy: -133.270 where: short stacking energy: -81.769 Base-Backbone interact. energy: -1.621 local terms energy: -153.232506 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -16.120 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -261.152266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.152266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.152266 (E_RNA) where: Base-Base interactions energy: -127.905 where: short stacking energy: -69.797 Base-Backbone interact. energy: 3.811 local terms energy: -137.058325 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: 1.747 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -197.611431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.611431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.611431 (E_RNA) where: Base-Base interactions energy: -53.860 where: short stacking energy: -48.760 Base-Backbone interact. energy: 3.794 local terms energy: -147.545141 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -186.640142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.640142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.640142 (E_RNA) where: Base-Base interactions energy: -57.029 where: short stacking energy: -48.371 Base-Backbone interact. energy: 0.307 local terms energy: -129.917998 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -3.228 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: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -727.860980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.860980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.860980 (E_RNA) where: Base-Base interactions energy: -480.411 where: short stacking energy: -214.213 Base-Backbone interact. energy: -0.627 local terms energy: -246.823547 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -75.381 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: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -690.571529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.571529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.571529 (E_RNA) where: Base-Base interactions energy: -462.152 where: short stacking energy: -206.028 Base-Backbone interact. energy: -0.735 local terms energy: -227.684728 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -71.124 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: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -632.345127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.345127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.345127 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -202.233 Base-Backbone interact. energy: 0.298 local terms energy: -241.181436 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -68.281 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -572.912133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912133 (E_RNA) where: Base-Base interactions energy: -380.693 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.596 local terms energy: -191.622682 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -36.267 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -581.317618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317618 (E_RNA) where: Base-Base interactions energy: -367.125 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.770 local terms energy: -213.422945 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -405.698412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.698412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.698412 (E_RNA) where: Base-Base interactions energy: -233.145 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.509 local terms energy: -172.043567 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -33.340 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -340.265809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.265809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.265809 (E_RNA) where: Base-Base interactions energy: -154.268 where: short stacking energy: -97.730 Base-Backbone interact. energy: -0.158 local terms energy: -185.839942 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -32.128 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -296.498802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.498802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.498802 (E_RNA) where: Base-Base interactions energy: -138.383 where: short stacking energy: -70.390 Base-Backbone interact. energy: 0.780 local terms energy: -158.896149 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -3.820 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -233.388750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.388750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.388750 (E_RNA) where: Base-Base interactions energy: -99.864 where: short stacking energy: -59.286 Base-Backbone interact. energy: -0.998 local terms energy: -132.527290 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -19.637 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: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -179.125719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.125719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.125719 (E_RNA) where: Base-Base interactions energy: -68.944 where: short stacking energy: -49.520 Base-Backbone interact. energy: 0.368 local terms energy: -110.549899 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: 4.897 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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -727.251714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.251714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.251714 (E_RNA) where: Base-Base interactions energy: -467.369 where: short stacking energy: -207.360 Base-Backbone interact. energy: -0.362 local terms energy: -259.520079 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -727.796846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.796846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.796846 (E_RNA) where: Base-Base interactions energy: -478.002 where: short stacking energy: -199.611 Base-Backbone interact. energy: -1.318 local terms energy: -248.476650 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -667.521990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.521990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.521990 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -198.428 Base-Backbone interact. energy: -0.023 local terms energy: -246.523163 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -70.874 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -613.322651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.322651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.322651 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -173.794 Base-Backbone interact. energy: -1.641 local terms energy: -197.304980 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -56.774 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -543.509227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.509227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.509227 (E_RNA) where: Base-Base interactions energy: -353.242 where: short stacking energy: -141.394 Base-Backbone interact. energy: 3.818 local terms energy: -194.084646 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -24.584 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: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -421.292355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.292355 (E_RNA) where: Base-Base interactions energy: -243.734 where: short stacking energy: -122.081 Base-Backbone interact. energy: -0.821 local terms energy: -176.738057 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -24.648 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: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -307.838573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.838573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.838573 (E_RNA) where: Base-Base interactions energy: -150.491 where: short stacking energy: -81.844 Base-Backbone interact. energy: -0.665 local terms energy: -156.681743 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -14.430 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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -288.378138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.378138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.378138 (E_RNA) where: Base-Base interactions energy: -141.652 where: short stacking energy: -79.892 Base-Backbone interact. energy: -1.411 local terms energy: -145.315577 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -17.699 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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -235.954403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.954403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.954403 (E_RNA) where: Base-Base interactions energy: -93.830 where: short stacking energy: -47.816 Base-Backbone interact. energy: 1.714 local terms energy: -143.838298 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: 0.550 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -190.283922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.283922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.283922 (E_RNA) where: Base-Base interactions energy: -61.138 where: short stacking energy: -47.647 Base-Backbone interact. energy: 0.086 local terms energy: -129.231859 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: 4.633 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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -733.625053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.625053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.625053 (E_RNA) where: Base-Base interactions energy: -489.248 where: short stacking energy: -205.611 Base-Backbone interact. energy: -2.027 local terms energy: -242.350338 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -700.066909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.066909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.066909 (E_RNA) where: Base-Base interactions energy: -461.236 where: short stacking energy: -204.636 Base-Backbone interact. energy: -0.201 local terms energy: -238.630364 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -70.339 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -682.283465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.283465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.283465 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -199.313 Base-Backbone interact. energy: -0.112 local terms energy: -239.206920 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -66.372 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -636.423755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.423755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.423755 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -181.616 Base-Backbone interact. energy: 0.911 local terms energy: -216.107161 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -57.048 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: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -539.851724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.851724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.851724 (E_RNA) where: Base-Base interactions energy: -348.964 where: short stacking energy: -139.603 Base-Backbone interact. energy: -1.433 local terms energy: -189.454464 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -38.646 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: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -394.512468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.512468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.512468 (E_RNA) where: Base-Base interactions energy: -221.527 where: short stacking energy: -100.338 Base-Backbone interact. energy: 0.023 local terms energy: -173.008325 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -328.418341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.418341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.418341 (E_RNA) where: Base-Base interactions energy: -159.755 where: short stacking energy: -81.192 Base-Backbone interact. energy: 0.302 local terms energy: -168.966025 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -18.864 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -272.231823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.231823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.231823 (E_RNA) where: Base-Base interactions energy: -133.838 where: short stacking energy: -90.177 Base-Backbone interact. energy: 1.568 local terms energy: -139.961971 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -13.263 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -204.482180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.482180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.482180 (E_RNA) where: Base-Base interactions energy: -87.721 where: short stacking energy: -47.310 Base-Backbone interact. energy: 0.180 local terms energy: -116.941389 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: 8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -179.866073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.866073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.866073 (E_RNA) where: Base-Base interactions energy: -48.003 where: short stacking energy: -46.103 Base-Backbone interact. energy: 2.603 local terms energy: -134.466016 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -0.285 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: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -750.202496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.202496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.202496 (E_RNA) where: Base-Base interactions energy: -510.382 where: short stacking energy: -207.177 Base-Backbone interact. energy: -0.908 local terms energy: -238.911733 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -72.349 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -703.456352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.456352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.456352 (E_RNA) where: Base-Base interactions energy: -474.793 where: short stacking energy: -216.575 Base-Backbone interact. energy: -0.048 local terms energy: -228.615381 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -69.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -641.887212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.887212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.887212 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -205.331 Base-Backbone interact. energy: -2.916 local terms energy: -234.034368 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -71.116 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -634.233040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.233040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.233040 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -189.999 Base-Backbone interact. energy: -0.356 local terms energy: -229.056574 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -63.577 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -533.074325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.074325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.074325 (E_RNA) where: Base-Base interactions energy: -354.924 where: short stacking energy: -135.477 Base-Backbone interact. energy: -1.816 local terms energy: -176.334648 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -34.227 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: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -442.649939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.649939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.649939 (E_RNA) where: Base-Base interactions energy: -268.079 where: short stacking energy: -127.135 Base-Backbone interact. energy: -1.730 local terms energy: -172.840284 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -29.598 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -363.885931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.885931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.885931 (E_RNA) where: Base-Base interactions energy: -200.800 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.146 local terms energy: -162.940167 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -277.390079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.390079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.390079 (E_RNA) where: Base-Base interactions energy: -122.767 where: short stacking energy: -76.809 Base-Backbone interact. energy: -2.605 local terms energy: -152.018534 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -185.143478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.143478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.143478 (E_RNA) where: Base-Base interactions energy: -68.844 where: short stacking energy: -54.521 Base-Backbone interact. energy: 0.674 local terms energy: -116.974066 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: 1.932 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -175.529348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.529348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.529348 (E_RNA) where: Base-Base interactions energy: -63.222 where: short stacking energy: -57.741 Base-Backbone interact. energy: 2.820 local terms energy: -115.127717 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: 15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -702.529496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.529496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.529496 (E_RNA) where: Base-Base interactions energy: -447.565 where: short stacking energy: -205.536 Base-Backbone interact. energy: -1.585 local terms energy: -253.379813 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -68.644 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -727.869783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.869783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.869783 (E_RNA) where: Base-Base interactions energy: -489.241 where: short stacking energy: -216.179 Base-Backbone interact. energy: -0.889 local terms energy: -237.740243 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -73.525 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: 298 Temperature: 1.000000 Total energy: -644.814658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.814658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.814658 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -199.513 Base-Backbone interact. energy: 1.037 local terms energy: -224.902874 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -62.252 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: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -623.362992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.362992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.362992 (E_RNA) where: Base-Base interactions energy: -398.823 where: short stacking energy: -178.563 Base-Backbone interact. energy: -0.978 local terms energy: -223.561928 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -55.514 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -581.416231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416231 (E_RNA) where: Base-Base interactions energy: -391.386 where: short stacking energy: -168.684 Base-Backbone interact. energy: -1.408 local terms energy: -188.622093 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -48.401 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -458.871594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.871594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.871594 (E_RNA) where: Base-Base interactions energy: -280.463 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.359 local terms energy: -178.050118 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -33.091 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: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -405.623810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.623810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.623810 (E_RNA) where: Base-Base interactions energy: -236.497 where: short stacking energy: -100.822 Base-Backbone interact. energy: -0.486 local terms energy: -168.640464 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -26.598 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -282.917601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.917601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.917601 (E_RNA) where: Base-Base interactions energy: -140.654 where: short stacking energy: -87.142 Base-Backbone interact. energy: 0.434 local terms energy: -142.697445 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -6.903 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: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -192.553042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.553042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.553042 (E_RNA) where: Base-Base interactions energy: -79.745 where: short stacking energy: -41.198 Base-Backbone interact. energy: -2.275 local terms energy: -110.532486 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: 8.309 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -189.845420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.845420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.845420 (E_RNA) where: Base-Base interactions energy: -70.788 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.893 local terms energy: -118.165019 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: 7.696 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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -724.750455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.750455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.750455 (E_RNA) where: Base-Base interactions energy: -474.823 where: short stacking energy: -215.213 Base-Backbone interact. energy: -1.099 local terms energy: -248.828225 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -73.329 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -729.509256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.509256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.509256 (E_RNA) where: Base-Base interactions energy: -487.929 where: short stacking energy: -207.579 Base-Backbone interact. energy: -0.744 local terms energy: -240.836534 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -67.456 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: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -637.636748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.636748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.636748 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -194.972 Base-Backbone interact. energy: -0.299 local terms energy: -221.425554 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -58.135 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: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -652.167864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.167864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.167864 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -188.915 Base-Backbone interact. energy: 1.093 local terms energy: -232.136282 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -58.440 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -580.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.698537 (E_RNA) where: Base-Base interactions energy: -371.328 where: short stacking energy: -157.858 Base-Backbone interact. energy: 0.377 local terms energy: -209.746895 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -37.948 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -447.187919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.187919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.187919 (E_RNA) where: Base-Base interactions energy: -261.857 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.879 local terms energy: -184.451753 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -30.347 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: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -389.863521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.863521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.863521 (E_RNA) where: Base-Base interactions energy: -227.823 where: short stacking energy: -105.618 Base-Backbone interact. energy: -0.305 local terms energy: -161.734753 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -27.007 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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -215.022890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.022890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.022890 (E_RNA) where: Base-Base interactions energy: -94.780 where: short stacking energy: -56.371 Base-Backbone interact. energy: 2.077 local terms energy: -122.319952 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: 6.762 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -260.816088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.816088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.816088 (E_RNA) where: Base-Base interactions energy: -117.223 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.316 local terms energy: -143.276677 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -184.412854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.412854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.412854 (E_RNA) where: Base-Base interactions energy: -66.205 where: short stacking energy: -62.807 Base-Backbone interact. energy: 1.943 local terms energy: -120.150963 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: 7.027 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -742.719642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.719642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.719642 (E_RNA) where: Base-Base interactions energy: -496.277 where: short stacking energy: -210.376 Base-Backbone interact. energy: -0.766 local terms energy: -245.676476 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -38.836 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -705.170168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.170168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.170168 (E_RNA) where: Base-Base interactions energy: -456.878 where: short stacking energy: -202.208 Base-Backbone interact. energy: -0.162 local terms energy: -248.130323 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -72.282 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -659.842084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.842084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.842084 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -197.821 Base-Backbone interact. energy: -0.554 local terms energy: -237.221461 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -597.721438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.721438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721438 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.894 local terms energy: -209.080222 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -45.404 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: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -582.382075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.382075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382075 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.582 local terms energy: -219.510062 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -30.904 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -463.696966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.696966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.696966 (E_RNA) where: Base-Base interactions energy: -261.177 where: short stacking energy: -112.315 Base-Backbone interact. energy: -1.633 local terms energy: -200.886315 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -33.429 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -403.023615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.023615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.023615 (E_RNA) where: Base-Base interactions energy: -220.365 where: short stacking energy: -95.848 Base-Backbone interact. energy: -1.306 local terms energy: -181.351867 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -21.650 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -212.252209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.252209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.252209 (E_RNA) where: Base-Base interactions energy: -80.015 where: short stacking energy: -69.674 Base-Backbone interact. energy: -0.224 local terms energy: -132.013778 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -8.998 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -234.491302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.491302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.491302 (E_RNA) where: Base-Base interactions energy: -83.569 where: short stacking energy: -48.235 Base-Backbone interact. energy: -0.837 local terms energy: -150.084755 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -182.295506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.295506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.295506 (E_RNA) where: Base-Base interactions energy: -73.933 where: short stacking energy: -46.981 Base-Backbone interact. energy: -0.751 local terms energy: -107.611235 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: 8.447 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -741.998369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.998369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.998369 (E_RNA) where: Base-Base interactions energy: -491.178 where: short stacking energy: -216.184 Base-Backbone interact. energy: -0.442 local terms energy: -250.379025 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -71.376 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: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -702.612216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.612216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.612216 (E_RNA) where: Base-Base interactions energy: -452.632 where: short stacking energy: -214.631 Base-Backbone interact. energy: -0.669 local terms energy: -249.311054 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -74.961 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -676.209808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.209808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.209808 (E_RNA) where: Base-Base interactions energy: -452.318 where: short stacking energy: -210.258 Base-Backbone interact. energy: 0.612 local terms energy: -224.504198 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -65.967 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -609.344137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.344137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.344137 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.217 local terms energy: -205.762766 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -47.317 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: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -571.236360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236360 (E_RNA) where: Base-Base interactions energy: -367.654 where: short stacking energy: -147.284 Base-Backbone interact. energy: 4.630 local terms energy: -208.212241 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -44.556 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -413.293744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.293744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.293744 (E_RNA) where: Base-Base interactions energy: -234.813 where: short stacking energy: -110.487 Base-Backbone interact. energy: -1.335 local terms energy: -177.145829 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -385.714719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.714719 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -107.904 Base-Backbone interact. energy: -1.270 local terms energy: -176.601437 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -22.105 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: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -256.730025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.730025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.730025 (E_RNA) where: Base-Base interactions energy: -115.121 where: short stacking energy: -60.685 Base-Backbone interact. energy: 3.707 local terms energy: -145.315906 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -1.603 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -218.623093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.623093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623093 (E_RNA) where: Base-Base interactions energy: -82.889 where: short stacking energy: -52.456 Base-Backbone interact. energy: -1.454 local terms energy: -134.279763 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -0.318 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -182.603633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.603633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.603633 (E_RNA) where: Base-Base interactions energy: -52.353 where: short stacking energy: -37.452 Base-Backbone interact. energy: -0.775 local terms energy: -129.475526 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: 12.640 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -736.578866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.578866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.578866 (E_RNA) where: Base-Base interactions energy: -487.390 where: short stacking energy: -206.783 Base-Backbone interact. energy: -0.567 local terms energy: -248.621684 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -69.436 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -700.519110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.519110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.519110 (E_RNA) where: Base-Base interactions energy: -476.384 where: short stacking energy: -201.170 Base-Backbone interact. energy: -0.975 local terms energy: -223.159961 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -65.044 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -674.504201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.504201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.504201 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -192.626 Base-Backbone interact. energy: 0.672 local terms energy: -242.768789 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -66.822 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -612.278820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.278820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.278820 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.842 local terms energy: -215.900719 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -57.115 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -585.022679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.022679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022679 (E_RNA) where: Base-Base interactions energy: -395.100 where: short stacking energy: -153.468 Base-Backbone interact. energy: 2.852 local terms energy: -192.774243 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -46.944 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: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -434.575132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.575132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.575132 (E_RNA) where: Base-Base interactions energy: -270.040 where: short stacking energy: -112.116 Base-Backbone interact. energy: -1.282 local terms energy: -163.252998 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -26.163 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: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -336.328683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.328683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.328683 (E_RNA) where: Base-Base interactions energy: -180.805 where: short stacking energy: -88.885 Base-Backbone interact. energy: -1.669 local terms energy: -153.854321 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -275.170385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.170385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.170385 (E_RNA) where: Base-Base interactions energy: -131.380 where: short stacking energy: -65.026 Base-Backbone interact. energy: 1.977 local terms energy: -145.767516 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -10.404 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: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -194.235857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.235857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.235857 (E_RNA) where: Base-Base interactions energy: -72.372 where: short stacking energy: -39.013 Base-Backbone interact. energy: 2.564 local terms energy: -124.427832 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: 5.134 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: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -175.703513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.703513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.703513 (E_RNA) where: Base-Base interactions energy: -50.432 where: short stacking energy: -40.676 Base-Backbone interact. energy: -0.415 local terms energy: -124.856451 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: 6.541 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: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -730.151072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.151072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.151072 (E_RNA) where: Base-Base interactions energy: -477.824 where: short stacking energy: -223.045 Base-Backbone interact. energy: -0.645 local terms energy: -251.681385 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -75.889 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -714.111837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.111837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.111837 (E_RNA) where: Base-Base interactions energy: -465.536 where: short stacking energy: -213.122 Base-Backbone interact. energy: -0.317 local terms energy: -248.259478 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -78.654 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -658.001342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.001342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.001342 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -193.356 Base-Backbone interact. energy: -0.130 local terms energy: -241.996441 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -64.339 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -603.863177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863177 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -155.407 Base-Backbone interact. energy: -1.209 local terms energy: -206.316938 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -47.587 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -576.932487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932487 (E_RNA) where: Base-Base interactions energy: -390.281 where: short stacking energy: -154.003 Base-Backbone interact. energy: 1.129 local terms energy: -187.780366 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -36.097 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: 303 Temperature: 1.150000 Total energy: -442.349455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.349455 (E_RNA) where: Base-Base interactions energy: -278.139 where: short stacking energy: -124.789 Base-Backbone interact. energy: -1.144 local terms energy: -163.066194 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -344.931857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.931857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.931857 (E_RNA) where: Base-Base interactions energy: -172.160 where: short stacking energy: -106.185 Base-Backbone interact. energy: -2.296 local terms energy: -170.475445 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -29.678 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: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -233.217245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.217245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.217245 (E_RNA) where: Base-Base interactions energy: -77.122 where: short stacking energy: -63.852 Base-Backbone interact. energy: 0.837 local terms energy: -156.932734 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: 2.287 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: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -261.197076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.197076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.197076 (E_RNA) where: Base-Base interactions energy: -131.160 where: short stacking energy: -62.022 Base-Backbone interact. energy: 0.919 local terms energy: -130.955976 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: 5.870 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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -170.493370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.493370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.493370 (E_RNA) where: Base-Base interactions energy: -55.167 where: short stacking energy: -37.450 Base-Backbone interact. energy: -1.810 local terms energy: -113.516545 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: 16.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -734.077666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.077666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.077666 (E_RNA) where: Base-Base interactions energy: -475.150 where: short stacking energy: -225.777 Base-Backbone interact. energy: -0.364 local terms energy: -258.562947 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -75.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -694.135164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.135164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.135164 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -212.417 Base-Backbone interact. energy: -0.231 local terms energy: -248.654120 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -71.316 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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -632.789682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.789682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.789682 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -175.882 Base-Backbone interact. energy: -1.632 local terms energy: -209.086280 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -50.810 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -629.110065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.110065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.110065 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -189.077 Base-Backbone interact. energy: 0.220 local terms energy: -235.149489 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -60.965 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -541.807061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.807061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.807061 (E_RNA) where: Base-Base interactions energy: -342.598 where: short stacking energy: -148.817 Base-Backbone interact. energy: -1.705 local terms energy: -197.503807 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -44.153 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -461.206155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.206155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.206155 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -129.480 Base-Backbone interact. energy: -1.162 local terms energy: -185.535702 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -41.320 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -385.241077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.241077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.241077 (E_RNA) where: Base-Base interactions energy: -223.639 where: short stacking energy: -97.578 Base-Backbone interact. energy: -1.196 local terms energy: -160.407008 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -14.668 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -202.342749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.342749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.342749 (E_RNA) where: Base-Base interactions energy: -74.696 where: short stacking energy: -52.557 Base-Backbone interact. energy: 0.203 local terms energy: -127.850273 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: 12.463 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -248.459111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.459111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.459111 (E_RNA) where: Base-Base interactions energy: -125.164 where: short stacking energy: -66.223 Base-Backbone interact. energy: 0.566 local terms energy: -123.861877 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -3.636 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: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -204.249093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.249093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.249093 (E_RNA) where: Base-Base interactions energy: -78.180 where: short stacking energy: -58.805 Base-Backbone interact. energy: -1.823 local terms energy: -124.245480 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.163 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -724.386110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.386110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.386110 (E_RNA) where: Base-Base interactions energy: -475.019 where: short stacking energy: -210.280 Base-Backbone interact. energy: -0.303 local terms energy: -249.064726 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -71.722 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -715.568752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.568752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.568752 (E_RNA) where: Base-Base interactions energy: -470.707 where: short stacking energy: -205.071 Base-Backbone interact. energy: 0.962 local terms energy: -245.824018 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -70.869 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -601.109617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.109617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.109617 (E_RNA) where: Base-Base interactions energy: -385.253 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.808 local terms energy: -215.047925 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -50.909 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: 305 Temperature: 1.050000 Total energy: -659.750253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.750253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.750253 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -189.396 Base-Backbone interact. energy: -0.649 local terms energy: -238.790145 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -67.432 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: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -552.340430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.340430 (E_RNA) where: Base-Base interactions energy: -355.541 where: short stacking energy: -153.819 Base-Backbone interact. energy: 0.134 local terms energy: -196.932713 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -53.235 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -480.434604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.434604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.434604 (E_RNA) where: Base-Base interactions energy: -291.305 where: short stacking energy: -116.531 Base-Backbone interact. energy: -1.134 local terms energy: -187.995185 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -29.830 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -363.057822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.057822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.057822 (E_RNA) where: Base-Base interactions energy: -191.363 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.288 local terms energy: -171.406177 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -13.265 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -265.227429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.227429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.227429 (E_RNA) where: Base-Base interactions energy: -109.406 where: short stacking energy: -65.333 Base-Backbone interact. energy: -0.927 local terms energy: -154.893824 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -9.743 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: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -196.028508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.028508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.028508 (E_RNA) where: Base-Base interactions energy: -68.410 where: short stacking energy: -48.004 Base-Backbone interact. energy: -0.784 local terms energy: -126.834421 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -2.469 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -182.520851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.520851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.520851 (E_RNA) where: Base-Base interactions energy: -67.776 where: short stacking energy: -58.289 Base-Backbone interact. energy: 0.730 local terms energy: -115.475172 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -5.500 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -729.465237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.465237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.465237 (E_RNA) where: Base-Base interactions energy: -492.892 where: short stacking energy: -211.385 Base-Backbone interact. energy: -0.339 local terms energy: -236.234599 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -72.630 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -718.861304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.861304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.861304 (E_RNA) where: Base-Base interactions energy: -479.363 where: short stacking energy: -231.425 Base-Backbone interact. energy: 0.994 local terms energy: -240.491904 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -71.805 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -668.898434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.898434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.898434 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -197.932 Base-Backbone interact. energy: -0.379 local terms energy: -247.297437 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -67.897 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: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -585.592445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.592445 (E_RNA) where: Base-Base interactions energy: -368.635 where: short stacking energy: -164.144 Base-Backbone interact. energy: -1.458 local terms energy: -215.499376 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -52.868 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -558.373971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.373971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373971 (E_RNA) where: Base-Base interactions energy: -363.069 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.442 local terms energy: -194.863852 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -35.962 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -499.798991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.798991 (E_RNA) where: Base-Base interactions energy: -308.356 where: short stacking energy: -132.972 Base-Backbone interact. energy: -0.464 local terms energy: -190.979453 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -35.362 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -390.642110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.642110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.642110 (E_RNA) where: Base-Base interactions energy: -223.205 where: short stacking energy: -96.497 Base-Backbone interact. energy: -1.400 local terms energy: -166.037641 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -22.510 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -291.288087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.288087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.288087 (E_RNA) where: Base-Base interactions energy: -132.009 where: short stacking energy: -83.848 Base-Backbone interact. energy: -2.641 local terms energy: -156.638114 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -9.653 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: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -196.851023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.851023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.851023 (E_RNA) where: Base-Base interactions energy: -62.927 where: short stacking energy: -48.415 Base-Backbone interact. energy: -0.683 local terms energy: -133.241774 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -6.862 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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -183.136480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.136480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.136480 (E_RNA) where: Base-Base interactions energy: -61.471 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.728 local terms energy: -120.938147 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -20.130 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -725.655446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.655446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.655446 (E_RNA) where: Base-Base interactions energy: -475.722 where: short stacking energy: -206.748 Base-Backbone interact. energy: -0.895 local terms energy: -249.038325 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -67.582 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -719.993771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.993771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.993771 (E_RNA) where: Base-Base interactions energy: -472.352 where: short stacking energy: -221.091 Base-Backbone interact. energy: -0.159 local terms energy: -247.482722 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -76.199 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -626.599186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.599186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.599186 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.339 local terms energy: -238.741606 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -62.335 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -613.557709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.557709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.557709 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -165.709 Base-Backbone interact. energy: -1.140 local terms energy: -204.873930 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -51.765 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -541.320604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320604 (E_RNA) where: Base-Base interactions energy: -356.266 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.161 local terms energy: -184.893703 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -41.744 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -515.278316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.278316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.278316 (E_RNA) where: Base-Base interactions energy: -305.041 where: short stacking energy: -128.393 Base-Backbone interact. energy: -0.263 local terms energy: -209.974811 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -38.668 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -405.065411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.065411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.065411 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -111.377 Base-Backbone interact. energy: -0.994 local terms energy: -168.800207 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -30.346 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -282.490708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.490708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.490708 (E_RNA) where: Base-Base interactions energy: -141.411 where: short stacking energy: -79.582 Base-Backbone interact. energy: -1.422 local terms energy: -139.658437 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -19.895 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: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -182.769840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.769840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.769840 (E_RNA) where: Base-Base interactions energy: -62.317 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.301 local terms energy: -120.151262 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: 11.544 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: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -193.397623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.397623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.397623 (E_RNA) where: Base-Base interactions energy: -77.758 where: short stacking energy: -53.920 Base-Backbone interact. energy: -1.847 local terms energy: -113.792564 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: 7.445 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -721.073402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.073402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.073402 (E_RNA) where: Base-Base interactions energy: -466.637 where: short stacking energy: -206.362 Base-Backbone interact. energy: -0.086 local terms energy: -254.351070 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -72.713 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -706.061050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.061050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.061050 (E_RNA) where: Base-Base interactions energy: -472.192 where: short stacking energy: -206.196 Base-Backbone interact. energy: 1.570 local terms energy: -235.439282 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -644.307071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.307071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.307071 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -200.977 Base-Backbone interact. energy: -0.568 local terms energy: -225.200981 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -616.563060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.563060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.563060 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -176.779 Base-Backbone interact. energy: 1.392 local terms energy: -218.117335 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -57.396 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -561.221097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.221097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221097 (E_RNA) where: Base-Base interactions energy: -358.955 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.291 local terms energy: -201.975673 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -46.347 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: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -527.762743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762743 (E_RNA) where: Base-Base interactions energy: -347.443 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.912 local terms energy: -179.407983 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -38.731 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: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -414.246736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.246736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.246736 (E_RNA) where: Base-Base interactions energy: -224.394 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.235 local terms energy: -189.618357 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -38.998 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -266.971040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.971040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.971040 (E_RNA) where: Base-Base interactions energy: -148.130 where: short stacking energy: -63.003 Base-Backbone interact. energy: -0.253 local terms energy: -118.587828 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: 12.246 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: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -192.336044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.336044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.336044 (E_RNA) where: Base-Base interactions energy: -59.571 where: short stacking energy: -50.520 Base-Backbone interact. energy: -0.397 local terms energy: -132.368338 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: 8.816 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -189.061501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.061501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.061501 (E_RNA) where: Base-Base interactions energy: -50.628 where: short stacking energy: -43.519 Base-Backbone interact. energy: -1.364 local terms energy: -137.069656 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: 4.449 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: 309 Temperature: 0.900000 Total energy: -717.808160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.808160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.808160 (E_RNA) where: Base-Base interactions energy: -483.690 where: short stacking energy: -215.849 Base-Backbone interact. energy: -0.765 local terms energy: -233.353967 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -68.408 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -684.820018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.820018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.820018 (E_RNA) where: Base-Base interactions energy: -453.936 where: short stacking energy: -208.835 Base-Backbone interact. energy: -0.930 local terms energy: -229.953783 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -639.937617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.937617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.937617 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -184.712 Base-Backbone interact. energy: -0.872 local terms energy: -223.045368 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -56.937 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -591.498421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498421 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.346 local terms energy: -201.067194 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -54.570 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -533.180823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.180823 (E_RNA) where: Base-Base interactions energy: -326.138 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.846 local terms energy: -206.197486 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.414 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -527.388366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.388366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.388366 (E_RNA) where: Base-Base interactions energy: -348.154 where: short stacking energy: -139.483 Base-Backbone interact. energy: -1.623 local terms energy: -177.611101 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -33.979 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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -393.844834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.844834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.844834 (E_RNA) where: Base-Base interactions energy: -211.972 where: short stacking energy: -101.835 Base-Backbone interact. energy: -0.765 local terms energy: -181.107857 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -314.163262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.163262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.163262 (E_RNA) where: Base-Base interactions energy: -159.837 where: short stacking energy: -79.670 Base-Backbone interact. energy: 1.387 local terms energy: -155.712783 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -15.283 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -197.669034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.669034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.669034 (E_RNA) where: Base-Base interactions energy: -70.922 where: short stacking energy: -46.434 Base-Backbone interact. energy: -0.807 local terms energy: -125.939624 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: 1.509 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -172.558728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.558728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.558728 (E_RNA) where: Base-Base interactions energy: -51.277 where: short stacking energy: -43.785 Base-Backbone interact. energy: -0.487 local terms energy: -120.794885 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: 10.505 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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -731.299241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.299241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.299241 (E_RNA) where: Base-Base interactions energy: -487.137 where: short stacking energy: -210.755 Base-Backbone interact. energy: -0.375 local terms energy: -243.786834 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -74.448 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -689.837959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.837959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.837959 (E_RNA) where: Base-Base interactions energy: -456.797 where: short stacking energy: -196.157 Base-Backbone interact. energy: -0.419 local terms energy: -232.621670 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -68.101 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -631.974575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.974575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.974575 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.289 local terms energy: -234.302370 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -53.951 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: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -575.329311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329311 (E_RNA) where: Base-Base interactions energy: -374.095 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.310 local terms energy: -200.924347 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -42.003 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: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -506.370572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.370572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.370572 (E_RNA) where: Base-Base interactions energy: -342.238 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.188 local terms energy: -163.944501 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -520.018869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.018869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.018869 (E_RNA) where: Base-Base interactions energy: -335.537 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.953 local terms energy: -183.529135 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -40.395 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -366.990589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.990589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.990589 (E_RNA) where: Base-Base interactions energy: -196.573 where: short stacking energy: -90.244 Base-Backbone interact. energy: 0.228 local terms energy: -170.645082 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -25.594 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -354.484217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.484217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.484217 (E_RNA) where: Base-Base interactions energy: -188.396 where: short stacking energy: -96.350 Base-Backbone interact. energy: -0.409 local terms energy: -165.679243 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -24.244 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -189.888587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.888587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.888587 (E_RNA) where: Base-Base interactions energy: -58.776 where: short stacking energy: -41.744 Base-Backbone interact. energy: -0.519 local terms energy: -130.593401 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -6.306 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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -185.217513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.217513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.217513 (E_RNA) where: Base-Base interactions energy: -65.586 where: short stacking energy: -49.780 Base-Backbone interact. energy: -0.233 local terms energy: -119.399120 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: 6.842 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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -718.652222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.652222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.652222 (E_RNA) where: Base-Base interactions energy: -466.436 where: short stacking energy: -193.854 Base-Backbone interact. energy: -2.075 local terms energy: -250.141380 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -69.534 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -724.322098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.322098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.322098 (E_RNA) where: Base-Base interactions energy: -469.444 where: short stacking energy: -214.514 Base-Backbone interact. energy: -0.485 local terms energy: -254.393857 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -72.050 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: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -616.262780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.262780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.262780 (E_RNA) where: Base-Base interactions energy: -402.210 where: short stacking energy: -186.474 Base-Backbone interact. energy: 0.602 local terms energy: -214.655137 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -54.305 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -601.230915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230915 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -165.209 Base-Backbone interact. energy: -1.178 local terms energy: -216.858072 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -49.000 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -518.834850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.834850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834850 (E_RNA) where: Base-Base interactions energy: -331.713 where: short stacking energy: -140.761 Base-Backbone interact. energy: -1.581 local terms energy: -185.540783 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -43.151 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -566.843519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.843519 (E_RNA) where: Base-Base interactions energy: -343.897 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.116 local terms energy: -222.830205 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -58.157 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: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -378.924183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.924183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.924183 (E_RNA) where: Base-Base interactions energy: -217.323 where: short stacking energy: -103.063 Base-Backbone interact. energy: 2.704 local terms energy: -164.305535 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -24.655 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: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -357.242354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.242354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.242354 (E_RNA) where: Base-Base interactions energy: -193.403 where: short stacking energy: -96.179 Base-Backbone interact. energy: 0.511 local terms energy: -164.350343 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -17.194 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -205.425281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.425281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.425281 (E_RNA) where: Base-Base interactions energy: -67.084 where: short stacking energy: -56.502 Base-Backbone interact. energy: 3.562 local terms energy: -141.903666 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -6.442 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -176.655011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.655011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.655011 (E_RNA) where: Base-Base interactions energy: -37.863 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.827 local terms energy: -137.964991 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: 5.062 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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -715.463349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.463349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.463349 (E_RNA) where: Base-Base interactions energy: -462.104 where: short stacking energy: -212.664 Base-Backbone interact. energy: -0.542 local terms energy: -252.816945 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -72.004 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: 312 Temperature: 0.950000 Total energy: -699.274867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.274867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.274867 (E_RNA) where: Base-Base interactions energy: -454.856 where: short stacking energy: -203.793 Base-Backbone interact. energy: -0.531 local terms energy: -243.888192 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -66.947 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: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -625.986954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.986954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.986954 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -188.745 Base-Backbone interact. energy: -0.810 local terms energy: -212.155569 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -57.468 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -596.209431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.209431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209431 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.831 local terms energy: -213.071385 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -54.707 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -540.060530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.060530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.060530 (E_RNA) where: Base-Base interactions energy: -359.748 where: short stacking energy: -144.912 Base-Backbone interact. energy: -1.207 local terms energy: -179.105358 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.467 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -543.581021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.581021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581021 (E_RNA) where: Base-Base interactions energy: -339.586 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.205 local terms energy: -203.790111 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -52.533 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: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -408.090941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.090941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.090941 (E_RNA) where: Base-Base interactions energy: -239.959 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.298 local terms energy: -167.833562 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -32.001 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -309.262327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.262327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.262327 (E_RNA) where: Base-Base interactions energy: -159.170 where: short stacking energy: -68.040 Base-Backbone interact. energy: -2.262 local terms energy: -147.830843 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -4.541 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -204.286912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.286912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.286912 (E_RNA) where: Base-Base interactions energy: -78.945 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.811 local terms energy: -124.530650 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.096 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -201.117806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.117806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.117806 (E_RNA) where: Base-Base interactions energy: -80.437 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.794 local terms energy: -119.887464 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: 11.098 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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -726.066242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.066242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.066242 (E_RNA) where: Base-Base interactions energy: -471.186 where: short stacking energy: -208.927 Base-Backbone interact. energy: -0.337 local terms energy: -254.543640 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -698.149286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.149286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.149286 (E_RNA) where: Base-Base interactions energy: -460.942 where: short stacking energy: -196.195 Base-Backbone interact. energy: -0.714 local terms energy: -236.493786 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -72.311 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -604.804088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.804088 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -169.183 Base-Backbone interact. energy: -1.586 local terms energy: -221.889465 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -59.478 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -588.266200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266200 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -165.182 Base-Backbone interact. energy: 0.196 local terms energy: -210.133094 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -44.354 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -545.378734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378734 (E_RNA) where: Base-Base interactions energy: -356.542 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.512 local terms energy: -188.325458 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -38.133 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -527.688518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.688518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.688518 (E_RNA) where: Base-Base interactions energy: -328.343 where: short stacking energy: -128.747 Base-Backbone interact. energy: -1.386 local terms energy: -197.959606 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -42.053 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -377.856319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.856319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.856319 (E_RNA) where: Base-Base interactions energy: -226.010 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.286 local terms energy: -151.560285 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -19.642 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: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -260.869403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.869403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.869403 (E_RNA) where: Base-Base interactions energy: -134.208 where: short stacking energy: -68.211 Base-Backbone interact. energy: -2.125 local terms energy: -124.536045 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: 4.026 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: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -207.684401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.684401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.684401 (E_RNA) where: Base-Base interactions energy: -76.919 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.594 local terms energy: -130.171254 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: 4.352 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -197.677211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.677211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.677211 (E_RNA) where: Base-Base interactions energy: -75.152 where: short stacking energy: -41.365 Base-Backbone interact. energy: 0.106 local terms energy: -122.631562 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: 5.376 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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -744.356996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.356996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.356996 (E_RNA) where: Base-Base interactions energy: -501.149 where: short stacking energy: -238.119 Base-Backbone interact. energy: -0.641 local terms energy: -242.566243 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -75.646 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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -701.911467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.911467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.911467 (E_RNA) where: Base-Base interactions energy: -468.903 where: short stacking energy: -214.713 Base-Backbone interact. energy: 0.740 local terms energy: -233.748454 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -68.461 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -612.768247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.768247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.768247 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -182.688 Base-Backbone interact. energy: 0.516 local terms energy: -223.429506 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -63.822 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -606.221293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.221293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221293 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -183.582 Base-Backbone interact. energy: -0.189 local terms energy: -223.675892 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -53.518 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -590.900510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.900510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900510 (E_RNA) where: Base-Base interactions energy: -367.646 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.673 local terms energy: -222.581976 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -55.453 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -529.660939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.660939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.660939 (E_RNA) where: Base-Base interactions energy: -359.902 where: short stacking energy: -147.896 Base-Backbone interact. energy: -1.070 local terms energy: -168.689355 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -30.760 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -416.891433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.891433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.891433 (E_RNA) where: Base-Base interactions energy: -232.211 where: short stacking energy: -109.817 Base-Backbone interact. energy: -0.331 local terms energy: -184.349482 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -29.670 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -292.122726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.122726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.122726 (E_RNA) where: Base-Base interactions energy: -147.095 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.194 local terms energy: -144.833767 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -13.384 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -193.689222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.689222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.689222 (E_RNA) where: Base-Base interactions energy: -64.351 where: short stacking energy: -59.158 Base-Backbone interact. energy: 0.613 local terms energy: -129.950486 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -3.080 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -178.357984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.357984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.357984 (E_RNA) where: Base-Base interactions energy: -53.426 where: short stacking energy: -38.816 Base-Backbone interact. energy: -0.392 local terms energy: -124.540045 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -17.665 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -734.744047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.744047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.744047 (E_RNA) where: Base-Base interactions energy: -485.582 where: short stacking energy: -227.622 Base-Backbone interact. energy: 0.604 local terms energy: -249.765672 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -72.480 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -699.330481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.330481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.330481 (E_RNA) where: Base-Base interactions energy: -454.310 where: short stacking energy: -203.636 Base-Backbone interact. energy: -0.242 local terms energy: -244.778239 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -70.642 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: 315 Temperature: 1.000000 Total energy: -622.442318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.442318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.442318 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -187.354 Base-Backbone interact. energy: -0.757 local terms energy: -212.146409 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -56.934 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: 315 Temperature: 1.050000 Total energy: -605.048093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.048093 (E_RNA) where: Base-Base interactions energy: -383.821 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.357 local terms energy: -220.869367 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -58.139 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -567.806852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806852 (E_RNA) where: Base-Base interactions energy: -360.687 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.137 local terms energy: -206.982656 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -49.668 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -446.811026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.811026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.811026 (E_RNA) where: Base-Base interactions energy: -301.224 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.376 local terms energy: -145.210400 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -19.148 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -388.850509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.850509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.850509 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -103.331 Base-Backbone interact. energy: -1.680 local terms energy: -174.345088 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -29.766 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -314.509751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.509751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.509751 (E_RNA) where: Base-Base interactions energy: -158.107 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.247 local terms energy: -156.156270 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -14.767 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -199.050476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.050476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.050476 (E_RNA) where: Base-Base interactions energy: -50.053 where: short stacking energy: -29.466 Base-Backbone interact. energy: -1.082 local terms energy: -147.915942 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -1.074 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -207.703459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.703459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.703459 (E_RNA) where: Base-Base interactions energy: -78.037 where: short stacking energy: -51.079 Base-Backbone interact. energy: -0.030 local terms energy: -129.636252 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -0.625 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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -691.989824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.989824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.989824 (E_RNA) where: Base-Base interactions energy: -456.581 where: short stacking energy: -208.807 Base-Backbone interact. energy: -0.448 local terms energy: -234.960846 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -70.081 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: 316 Temperature: 0.950000 Total energy: -702.941119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.941119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.941119 (E_RNA) where: Base-Base interactions energy: -471.220 where: short stacking energy: -198.274 Base-Backbone interact. energy: -0.477 local terms energy: -231.244127 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -63.216 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: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -636.064155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.064155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.064155 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -199.381 Base-Backbone interact. energy: 0.673 local terms energy: -212.554031 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -61.363 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -597.670859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.670859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670859 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.122 local terms energy: -224.166783 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -57.434 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: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -532.982129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.982129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982129 (E_RNA) where: Base-Base interactions energy: -334.445 where: short stacking energy: -142.816 Base-Backbone interact. energy: 0.279 local terms energy: -198.816565 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -43.819 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -478.078669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.078669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.078669 (E_RNA) where: Base-Base interactions energy: -279.148 where: short stacking energy: -110.357 Base-Backbone interact. energy: -2.134 local terms energy: -196.796297 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -24.098 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: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -410.303135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.303135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.303135 (E_RNA) where: Base-Base interactions energy: -253.324 where: short stacking energy: -123.896 Base-Backbone interact. energy: -0.934 local terms energy: -156.045656 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -25.203 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -322.900398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.900398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.900398 (E_RNA) where: Base-Base interactions energy: -174.005 where: short stacking energy: -90.663 Base-Backbone interact. energy: -0.156 local terms energy: -148.739818 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -16.132 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -202.053020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.053020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.053020 (E_RNA) where: Base-Base interactions energy: -52.384 where: short stacking energy: -44.029 Base-Backbone interact. energy: 0.119 local terms energy: -149.787331 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: 1.038 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -178.845506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.845506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.845506 (E_RNA) where: Base-Base interactions energy: -54.915 where: short stacking energy: -43.738 Base-Backbone interact. energy: -1.520 local terms energy: -122.410706 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: 12.723 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -712.683666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.683666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.683666 (E_RNA) where: Base-Base interactions energy: -467.519 where: short stacking energy: -202.316 Base-Backbone interact. energy: -0.514 local terms energy: -244.650750 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -67.311 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -711.539748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.539748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.539748 (E_RNA) where: Base-Base interactions energy: -464.814 where: short stacking energy: -198.252 Base-Backbone interact. energy: 1.893 local terms energy: -248.619217 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -65.517 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: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -641.988816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.988816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.988816 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -182.029 Base-Backbone interact. energy: -0.725 local terms energy: -227.053599 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -57.211 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -606.114590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114590 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.453 local terms energy: -227.393266 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -60.126 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: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -537.906153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.906153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.906153 (E_RNA) where: Base-Base interactions energy: -348.546 where: short stacking energy: -153.326 Base-Backbone interact. energy: -1.143 local terms energy: -188.217975 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -40.197 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -448.624879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.624879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.624879 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -104.898 Base-Backbone interact. energy: 1.247 local terms energy: -178.812242 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -24.526 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -376.618113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.618113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.618113 (E_RNA) where: Base-Base interactions energy: -205.708 where: short stacking energy: -96.482 Base-Backbone interact. energy: -0.397 local terms energy: -170.513393 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -16.265 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -275.940938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.940938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.940938 (E_RNA) where: Base-Base interactions energy: -129.663 where: short stacking energy: -46.034 Base-Backbone interact. energy: -0.717 local terms energy: -145.561002 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: 0.850 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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -233.557680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.557680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.557680 (E_RNA) where: Base-Base interactions energy: -126.111 where: short stacking energy: -75.793 Base-Backbone interact. energy: 0.321 local terms energy: -107.767779 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -1.757 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -176.451007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.451007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.451007 (E_RNA) where: Base-Base interactions energy: -61.866 where: short stacking energy: -52.486 Base-Backbone interact. energy: 8.938 local terms energy: -123.523039 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: 7.680 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -738.089251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.089251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.089251 (E_RNA) where: Base-Base interactions energy: -491.353 where: short stacking energy: -206.575 Base-Backbone interact. energy: -0.299 local terms energy: -246.437589 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -712.794376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.794376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.794376 (E_RNA) where: Base-Base interactions energy: -466.441 where: short stacking energy: -206.774 Base-Backbone interact. energy: -0.659 local terms energy: -245.694001 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -72.896 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -616.909412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.909412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.909412 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -177.670 Base-Backbone interact. energy: -0.420 local terms energy: -237.684107 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -64.971 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -610.106034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.106034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.106034 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -171.096 Base-Backbone interact. energy: -1.466 local terms energy: -203.990448 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -54.445 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -583.328954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328954 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -148.432 Base-Backbone interact. energy: 1.189 local terms energy: -199.528891 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -45.531 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -469.427002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.427002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.427002 (E_RNA) where: Base-Base interactions energy: -295.413 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.358 local terms energy: -173.655638 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -394.925709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.925709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.925709 (E_RNA) where: Base-Base interactions energy: -215.323 where: short stacking energy: -110.063 Base-Backbone interact. energy: -0.355 local terms energy: -179.247190 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -33.294 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -281.215557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.215557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.215557 (E_RNA) where: Base-Base interactions energy: -146.008 where: short stacking energy: -85.598 Base-Backbone interact. energy: 1.297 local terms energy: -136.504170 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -5.985 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -253.030412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.030412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.030412 (E_RNA) where: Base-Base interactions energy: -113.159 where: short stacking energy: -53.734 Base-Backbone interact. energy: -0.818 local terms energy: -139.053897 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -1.065 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: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -221.266730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.266730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.266730 (E_RNA) where: Base-Base interactions energy: -102.348 where: short stacking energy: -52.100 Base-Backbone interact. energy: -1.292 local terms energy: -117.626885 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -8.713 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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -737.647820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.647820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.647820 (E_RNA) where: Base-Base interactions energy: -485.034 where: short stacking energy: -217.907 Base-Backbone interact. energy: -0.263 local terms energy: -252.351262 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -706.501351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.501351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.501351 (E_RNA) where: Base-Base interactions energy: -481.618 where: short stacking energy: -215.890 Base-Backbone interact. energy: -0.308 local terms energy: -224.575438 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -68.430 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -644.547518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.547518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.547518 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -197.192 Base-Backbone interact. energy: -0.053 local terms energy: -235.353239 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -67.104 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: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -618.569568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.569568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.569568 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.823 local terms energy: -221.716181 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -52.286 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -553.794777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.794777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.794777 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.860 local terms energy: -204.616050 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -41.352 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: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -441.995571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.995571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.995571 (E_RNA) where: Base-Base interactions energy: -291.944 where: short stacking energy: -110.391 Base-Backbone interact. energy: 2.518 local terms energy: -152.569401 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -13.738 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -396.435859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.435859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.435859 (E_RNA) where: Base-Base interactions energy: -226.819 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.201 local terms energy: -169.415527 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -28.887 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -277.104963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.104963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.104963 (E_RNA) where: Base-Base interactions energy: -137.288 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.703 local terms energy: -139.114410 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -8.369 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: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -216.559355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.559355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.559355 (E_RNA) where: Base-Base interactions energy: -81.131 where: short stacking energy: -42.937 Base-Backbone interact. energy: -0.029 local terms energy: -135.399004 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: 7.225 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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -252.890407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.890407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890407 (E_RNA) where: Base-Base interactions energy: -122.125 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.742 local terms energy: -130.023741 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -2.164 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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -731.720543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.720543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.720543 (E_RNA) where: Base-Base interactions energy: -467.778 where: short stacking energy: -210.209 Base-Backbone interact. energy: 0.755 local terms energy: -264.696921 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -76.648 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: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -689.385811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.385811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.385811 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -192.044 Base-Backbone interact. energy: -0.264 local terms energy: -249.083909 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -66.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -631.375686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.375686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.375686 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -202.710 Base-Backbone interact. energy: -0.699 local terms energy: -228.723732 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -69.792 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: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -617.488133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.488133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.488133 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -166.811 Base-Backbone interact. energy: 1.746 local terms energy: -227.969468 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -575.050292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050292 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -163.688 Base-Backbone interact. energy: -1.795 local terms energy: -202.894437 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.523 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -463.583260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.583260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.583260 (E_RNA) where: Base-Base interactions energy: -293.285 where: short stacking energy: -130.855 Base-Backbone interact. energy: -0.871 local terms energy: -169.427778 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -24.506 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -362.016455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.016455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.016455 (E_RNA) where: Base-Base interactions energy: -189.609 where: short stacking energy: -100.365 Base-Backbone interact. energy: 0.381 local terms energy: -172.788126 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -17.998 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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -269.197682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.197682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.197682 (E_RNA) where: Base-Base interactions energy: -118.541 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.825 local terms energy: -149.831557 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -7.099 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: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -219.015002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.015002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.015002 (E_RNA) where: Base-Base interactions energy: -76.830 where: short stacking energy: -42.114 Base-Backbone interact. energy: -0.871 local terms energy: -141.313991 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: 2.380 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -186.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.228091 (E_RNA) where: Base-Base interactions energy: -63.077 where: short stacking energy: -40.125 Base-Backbone interact. energy: -2.460 local terms energy: -120.691043 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: 4.208 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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -738.216903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.216903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.216903 (E_RNA) where: Base-Base interactions energy: -490.592 where: short stacking energy: -210.593 Base-Backbone interact. energy: -0.363 local terms energy: -247.261649 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -65.502 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -691.682828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.682828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.682828 (E_RNA) where: Base-Base interactions energy: -460.045 where: short stacking energy: -198.838 Base-Backbone interact. energy: -0.582 local terms energy: -231.056179 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -66.558 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -642.687732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.687732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.687732 (E_RNA) where: Base-Base interactions energy: -402.952 where: short stacking energy: -201.944 Base-Backbone interact. energy: -0.058 local terms energy: -239.677328 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -68.353 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: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -619.174253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.174253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.174253 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.168 local terms energy: -228.716428 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -58.865 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -548.010567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.010567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.010567 (E_RNA) where: Base-Base interactions energy: -349.649 where: short stacking energy: -147.916 Base-Backbone interact. energy: -0.403 local terms energy: -197.958053 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -37.860 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -474.386536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.386536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.386536 (E_RNA) where: Base-Base interactions energy: -293.706 where: short stacking energy: -114.180 Base-Backbone interact. energy: -1.453 local terms energy: -179.226905 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -31.085 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -345.909145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.909145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.909145 (E_RNA) where: Base-Base interactions energy: -185.788 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.616 local terms energy: -159.505351 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -10.021 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -273.505848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.505848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.505848 (E_RNA) where: Base-Base interactions energy: -125.897 where: short stacking energy: -77.355 Base-Backbone interact. energy: -1.883 local terms energy: -145.726431 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -8.281 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -187.756148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.756148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.756148 (E_RNA) where: Base-Base interactions energy: -60.349 where: short stacking energy: -46.668 Base-Backbone interact. energy: 0.795 local terms energy: -128.202303 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: 5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -173.944786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.944786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.944786 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -36.394 Base-Backbone interact. energy: -1.229 local terms energy: -129.832585 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: 3.942 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -715.451527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.451527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.451527 (E_RNA) where: Base-Base interactions energy: -476.954 where: short stacking energy: -188.794 Base-Backbone interact. energy: -0.656 local terms energy: -237.841083 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -58.938 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -686.472515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.472515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.472515 (E_RNA) where: Base-Base interactions energy: -447.567 where: short stacking energy: -203.351 Base-Backbone interact. energy: 0.106 local terms energy: -239.011868 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -632.348416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.348416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.348416 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.831 local terms energy: -217.730525 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -28.955 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -616.456718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.456718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.456718 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -181.369 Base-Backbone interact. energy: -0.602 local terms energy: -240.807221 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -65.865 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.290509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290509 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -160.181 Base-Backbone interact. energy: -1.373 local terms energy: -211.161995 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -47.576 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -471.783755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.783755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.783755 (E_RNA) where: Base-Base interactions energy: -303.967 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.467 local terms energy: -167.350236 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -25.147 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: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -339.184079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.184079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.184079 (E_RNA) where: Base-Base interactions energy: -171.143 where: short stacking energy: -78.580 Base-Backbone interact. energy: -1.967 local terms energy: -166.073798 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -287.555243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.555243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.555243 (E_RNA) where: Base-Base interactions energy: -135.325 where: short stacking energy: -90.061 Base-Backbone interact. energy: 0.505 local terms energy: -152.734649 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -15.686 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -211.957085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.957085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.957085 (E_RNA) where: Base-Base interactions energy: -83.944 where: short stacking energy: -62.288 Base-Backbone interact. energy: -0.937 local terms energy: -127.076501 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -14.441 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -184.571249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.571249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.571249 (E_RNA) where: Base-Base interactions energy: -54.888 where: short stacking energy: -48.483 Base-Backbone interact. energy: 0.604 local terms energy: -130.287307 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -1.500 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: 323 Temperature: 0.900000 Total energy: -718.178781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.178781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.178781 (E_RNA) where: Base-Base interactions energy: -476.000 where: short stacking energy: -206.248 Base-Backbone interact. energy: 0.732 local terms energy: -242.910688 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -69.246 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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -707.485885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.485885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.485885 (E_RNA) where: Base-Base interactions energy: -463.015 where: short stacking energy: -194.629 Base-Backbone interact. energy: -0.150 local terms energy: -244.320692 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -62.851 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -647.263773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.263773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.263773 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -180.392 Base-Backbone interact. energy: -0.830 local terms energy: -227.889616 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -628.081178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.081178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.081178 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -184.364 Base-Backbone interact. energy: -0.284 local terms energy: -235.567511 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -66.456 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -589.873276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873276 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.030 local terms energy: -225.629156 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -479.096450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.096450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.096450 (E_RNA) where: Base-Base interactions energy: -296.193 where: short stacking energy: -129.613 Base-Backbone interact. energy: 0.469 local terms energy: -183.373045 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -29.836 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -347.353671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.353671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.353671 (E_RNA) where: Base-Base interactions energy: -169.412 where: short stacking energy: -85.659 Base-Backbone interact. energy: -0.446 local terms energy: -177.495800 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -19.873 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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -285.001671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.001671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.001671 (E_RNA) where: Base-Base interactions energy: -135.400 where: short stacking energy: -73.361 Base-Backbone interact. energy: 0.234 local terms energy: -149.835369 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -2.509 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -254.287713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.287713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.287713 (E_RNA) where: Base-Base interactions energy: -114.734 where: short stacking energy: -60.097 Base-Backbone interact. energy: -1.481 local terms energy: -138.072198 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -0.775 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -177.463388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.463388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.463388 (E_RNA) where: Base-Base interactions energy: -58.514 where: short stacking energy: -47.621 Base-Backbone interact. energy: -0.446 local terms energy: -118.502510 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: 9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -742.566955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.566955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.566955 (E_RNA) where: Base-Base interactions energy: -481.841 where: short stacking energy: -229.136 Base-Backbone interact. energy: -0.576 local terms energy: -260.149859 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -77.170 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -694.596263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.596263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.596263 (E_RNA) where: Base-Base interactions energy: -458.769 where: short stacking energy: -189.236 Base-Backbone interact. energy: -0.680 local terms energy: -235.147604 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -67.280 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: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -651.450743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.450743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.450743 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -179.759 Base-Backbone interact. energy: -1.154 local terms energy: -233.059961 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -60.381 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: 324 Temperature: 1.050000 Total energy: -614.490802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.490802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.490802 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -179.199 Base-Backbone interact. energy: 0.702 local terms energy: -225.321589 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -60.228 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -572.482734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482734 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.858 local terms energy: -194.574099 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -47.888 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -488.983126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.983126 (E_RNA) where: Base-Base interactions energy: -307.247 where: short stacking energy: -131.225 Base-Backbone interact. energy: 1.864 local terms energy: -183.600720 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -37.986 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -304.336905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.336905 (E_RNA) where: Base-Base interactions energy: -146.316 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.762 local terms energy: -157.259191 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -13.270 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -253.863017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.863017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.863017 (E_RNA) where: Base-Base interactions energy: -114.190 where: short stacking energy: -69.795 Base-Backbone interact. energy: 3.385 local terms energy: -143.057381 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: 4.713 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: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -214.402658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.402658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.402658 (E_RNA) where: Base-Base interactions energy: -86.450 where: short stacking energy: -51.923 Base-Backbone interact. energy: 3.678 local terms energy: -131.630759 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -0.335 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -207.197663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.197663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.197663 (E_RNA) where: Base-Base interactions energy: -70.065 where: short stacking energy: -53.441 Base-Backbone interact. energy: 0.442 local terms energy: -137.575111 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -2.697 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -724.016413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.016413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.016413 (E_RNA) where: Base-Base interactions energy: -474.635 where: short stacking energy: -221.558 Base-Backbone interact. energy: -0.451 local terms energy: -248.930704 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -78.247 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -697.652118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.652118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.652118 (E_RNA) where: Base-Base interactions energy: -455.796 where: short stacking energy: -204.963 Base-Backbone interact. energy: -0.267 local terms energy: -241.589736 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -72.846 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -643.957848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.957848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.957848 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -190.980 Base-Backbone interact. energy: -0.465 local terms energy: -234.729181 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -62.395 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -604.846782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.846782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.846782 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -180.773 Base-Backbone interact. energy: -0.360 local terms energy: -208.898457 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -58.213 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -569.894749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.894749 (E_RNA) where: Base-Base interactions energy: -356.713 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.035 local terms energy: -213.146839 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -55.908 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -475.104615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.104615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.104615 (E_RNA) where: Base-Base interactions energy: -309.597 where: short stacking energy: -107.976 Base-Backbone interact. energy: 2.070 local terms energy: -167.577819 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -18.501 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -289.804715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.804715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.804715 (E_RNA) where: Base-Base interactions energy: -129.840 where: short stacking energy: -93.069 Base-Backbone interact. energy: 2.579 local terms energy: -162.543563 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -21.504 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -269.396732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.396732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396732 (E_RNA) where: Base-Base interactions energy: -121.610 where: short stacking energy: -69.815 Base-Backbone interact. energy: -1.782 local terms energy: -146.005416 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: 4.234 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: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -183.959131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.959131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.959131 (E_RNA) where: Base-Base interactions energy: -50.919 where: short stacking energy: -45.855 Base-Backbone interact. energy: -0.354 local terms energy: -132.686564 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -2.120 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -181.356900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.356900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.356900 (E_RNA) where: Base-Base interactions energy: -40.898 where: short stacking energy: -35.057 Base-Backbone interact. energy: -0.807 local terms energy: -139.652026 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -29.411 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -742.570405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.570405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.570405 (E_RNA) where: Base-Base interactions energy: -492.473 where: short stacking energy: -223.461 Base-Backbone interact. energy: -0.519 local terms energy: -249.577990 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -79.120 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -712.577059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.577059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.577059 (E_RNA) where: Base-Base interactions energy: -450.765 where: short stacking energy: -221.366 Base-Backbone interact. energy: -0.149 local terms energy: -261.663388 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -74.128 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -651.689838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.689838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.689838 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -190.295 Base-Backbone interact. energy: 0.950 local terms energy: -231.972806 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -61.633 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -601.699478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.699478 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -184.525 Base-Backbone interact. energy: 0.181 local terms energy: -218.247809 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -56.545 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -560.233165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.233165 (E_RNA) where: Base-Base interactions energy: -357.612 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.284 local terms energy: -202.336706 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -45.239 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: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -479.531656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.531656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.531656 (E_RNA) where: Base-Base interactions energy: -315.230 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.882 local terms energy: -163.419601 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -27.074 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -277.959242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.959242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.959242 (E_RNA) where: Base-Base interactions energy: -108.518 where: short stacking energy: -68.852 Base-Backbone interact. energy: 1.574 local terms energy: -171.014829 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -8.940 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -267.997607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.997607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.997607 (E_RNA) where: Base-Base interactions energy: -112.729 where: short stacking energy: -68.647 Base-Backbone interact. energy: -0.302 local terms energy: -154.966293 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -11.879 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: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -212.014734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.014734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.014734 (E_RNA) where: Base-Base interactions energy: -66.662 where: short stacking energy: -43.116 Base-Backbone interact. energy: 0.866 local terms energy: -146.218104 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.403 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -199.724742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.724742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.724742 (E_RNA) where: Base-Base interactions energy: -64.012 where: short stacking energy: -51.300 Base-Backbone interact. energy: 0.314 local terms energy: -136.027288 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -20.461 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: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -724.544188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.544188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.544188 (E_RNA) where: Base-Base interactions energy: -483.530 where: short stacking energy: -221.960 Base-Backbone interact. energy: -0.534 local terms energy: -240.479572 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -76.369 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -695.235934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.235934 (E_RNA) where: Base-Base interactions energy: -468.340 where: short stacking energy: -203.364 Base-Backbone interact. energy: -0.966 local terms energy: -225.930409 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -67.297 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -655.903163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.903163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.903163 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -182.538 Base-Backbone interact. energy: -0.171 local terms energy: -240.894829 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -59.440 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -532.700262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.700262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.700262 (E_RNA) where: Base-Base interactions energy: -329.042 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.649 local terms energy: -203.008470 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -50.984 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -560.799239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799239 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.745 local terms energy: -220.749235 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -50.474 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: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -439.056004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.056004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.056004 (E_RNA) where: Base-Base interactions energy: -274.348 where: short stacking energy: -115.125 Base-Backbone interact. energy: -0.545 local terms energy: -164.162497 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -21.459 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -297.863274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.863274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.863274 (E_RNA) where: Base-Base interactions energy: -147.089 where: short stacking energy: -80.026 Base-Backbone interact. energy: -0.657 local terms energy: -150.117474 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -13.646 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -300.281565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.281565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.281565 (E_RNA) where: Base-Base interactions energy: -139.280 where: short stacking energy: -66.555 Base-Backbone interact. energy: -1.042 local terms energy: -159.959507 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -6.323 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -202.395073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.395073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.395073 (E_RNA) where: Base-Base interactions energy: -80.965 where: short stacking energy: -53.465 Base-Backbone interact. energy: 3.851 local terms energy: -125.280936 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: 6.951 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: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -168.670481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.670481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.670481 (E_RNA) where: Base-Base interactions energy: -50.753 where: short stacking energy: -43.857 Base-Backbone interact. energy: -1.337 local terms energy: -116.580384 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: 4.857 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: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -728.077554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.077554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.077554 (E_RNA) where: Base-Base interactions energy: -473.940 where: short stacking energy: -210.072 Base-Backbone interact. energy: -0.512 local terms energy: -253.626058 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -73.997 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -716.064669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.064669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.064669 (E_RNA) where: Base-Base interactions energy: -470.465 where: short stacking energy: -205.470 Base-Backbone interact. energy: -1.196 local terms energy: -244.403632 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -31.927 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -621.662268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.662268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.662268 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -177.773 Base-Backbone interact. energy: -0.146 local terms energy: -232.495913 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -62.342 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -563.363375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363375 (E_RNA) where: Base-Base interactions energy: -364.772 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.246 local terms energy: -198.345207 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -41.151 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -577.776096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.776096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776096 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.264 local terms energy: -212.964673 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -50.590 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: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -434.069160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.069160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.069160 (E_RNA) where: Base-Base interactions energy: -279.979 where: short stacking energy: -131.966 Base-Backbone interact. energy: -1.106 local terms energy: -152.984222 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -26.795 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: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -321.654738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.654738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.654738 (E_RNA) where: Base-Base interactions energy: -168.651 where: short stacking energy: -103.759 Base-Backbone interact. energy: -0.622 local terms energy: -152.381920 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -13.441 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -296.968770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.968770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.968770 (E_RNA) where: Base-Base interactions energy: -168.936 where: short stacking energy: -65.109 Base-Backbone interact. energy: -1.064 local terms energy: -126.968398 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -6.566 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -191.101210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.101210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.101210 (E_RNA) where: Base-Base interactions energy: -59.340 where: short stacking energy: -46.478 Base-Backbone interact. energy: 0.945 local terms energy: -132.706969 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: 5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -188.205835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.205835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.205835 (E_RNA) where: Base-Base interactions energy: -70.267 where: short stacking energy: -46.053 Base-Backbone interact. energy: 0.758 local terms energy: -118.697287 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: 8.297 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -750.392221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.392221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.392221 (E_RNA) where: Base-Base interactions energy: -503.246 where: short stacking energy: -227.370 Base-Backbone interact. energy: -0.579 local terms energy: -246.567210 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -77.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -719.515144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.515144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.515144 (E_RNA) where: Base-Base interactions energy: -473.270 where: short stacking energy: -214.938 Base-Backbone interact. energy: -1.343 local terms energy: -244.902315 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -623.154382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.154382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.154382 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.864 local terms energy: -223.474016 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -54.744 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: 329 Temperature: 1.050000 Total energy: -586.470877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.470877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.470877 (E_RNA) where: Base-Base interactions energy: -368.682 where: short stacking energy: -178.165 Base-Backbone interact. energy: -0.245 local terms energy: -217.544038 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -60.964 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -580.795401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.795401 (E_RNA) where: Base-Base interactions energy: -368.465 where: short stacking energy: -157.502 Base-Backbone interact. energy: 2.115 local terms energy: -214.444737 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -54.693 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -407.443270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.443270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.443270 (E_RNA) where: Base-Base interactions energy: -249.712 where: short stacking energy: -100.104 Base-Backbone interact. energy: 1.757 local terms energy: -159.488747 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -13.852 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -333.089366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.089366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.089366 (E_RNA) where: Base-Base interactions energy: -160.387 where: short stacking energy: -76.850 Base-Backbone interact. energy: -0.844 local terms energy: -171.857685 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -20.865 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -287.534353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.534353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.534353 (E_RNA) where: Base-Base interactions energy: -129.163 where: short stacking energy: -66.759 Base-Backbone interact. energy: 2.121 local terms energy: -160.492909 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -8.063 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -188.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.830123 (E_RNA) where: Base-Base interactions energy: -50.051 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.165 local terms energy: -138.613663 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: 3.814 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: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -173.345198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.345198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.345198 (E_RNA) where: Base-Base interactions energy: -68.292 where: short stacking energy: -33.918 Base-Backbone interact. energy: 0.854 local terms energy: -105.907099 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: 19.930 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -732.937748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.937748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.937748 (E_RNA) where: Base-Base interactions energy: -481.571 where: short stacking energy: -230.329 Base-Backbone interact. energy: -0.205 local terms energy: -251.161887 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -78.207 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -713.065822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.065822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.065822 (E_RNA) where: Base-Base interactions energy: -462.395 where: short stacking energy: -201.071 Base-Backbone interact. energy: -0.512 local terms energy: -250.158816 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -68.462 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -610.034338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.034338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.034338 (E_RNA) where: Base-Base interactions energy: -395.081 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.453 local terms energy: -214.500920 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -53.857 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: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -611.782860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.782860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.782860 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -180.610 Base-Backbone interact. energy: -0.285 local terms energy: -214.851635 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -533.242857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.242857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.242857 (E_RNA) where: Base-Base interactions energy: -352.068 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.318 local terms energy: -180.856918 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -40.417 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -457.858984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.858984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.858984 (E_RNA) where: Base-Base interactions energy: -284.523 where: short stacking energy: -119.020 Base-Backbone interact. energy: -2.003 local terms energy: -171.333326 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -29.480 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -364.331388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.331388 (E_RNA) where: Base-Base interactions energy: -216.365 where: short stacking energy: -90.430 Base-Backbone interact. energy: 1.390 local terms energy: -149.356476 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -15.104 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -283.508231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.508231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.508231 (E_RNA) where: Base-Base interactions energy: -138.995 where: short stacking energy: -72.920 Base-Backbone interact. energy: 0.166 local terms energy: -144.679273 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -6.354 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -202.593854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.593854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.593854 (E_RNA) where: Base-Base interactions energy: -62.936 where: short stacking energy: -53.230 Base-Backbone interact. energy: 0.265 local terms energy: -139.922619 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -21.509 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -195.241646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.241646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.241646 (E_RNA) where: Base-Base interactions energy: -75.211 where: short stacking energy: -43.437 Base-Backbone interact. energy: -0.903 local terms energy: -119.127438 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: 2.745 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -728.383886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.383886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.383886 (E_RNA) where: Base-Base interactions energy: -482.553 where: short stacking energy: -210.165 Base-Backbone interact. energy: -1.467 local terms energy: -244.364630 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -720.289738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.289738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.289738 (E_RNA) where: Base-Base interactions energy: -475.103 where: short stacking energy: -209.615 Base-Backbone interact. energy: -0.748 local terms energy: -244.439126 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -67.712 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: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -606.178810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.178810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.178810 (E_RNA) where: Base-Base interactions energy: -382.053 where: short stacking energy: -176.124 Base-Backbone interact. energy: -0.375 local terms energy: -223.750387 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -633.374538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.374538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.374538 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -181.111 Base-Backbone interact. energy: -2.366 local terms energy: -217.906888 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -55.100 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: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -509.644793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.644793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.644793 (E_RNA) where: Base-Base interactions energy: -315.967 where: short stacking energy: -136.405 Base-Backbone interact. energy: 0.881 local terms energy: -194.558673 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -39.369 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -431.357563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.357563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.357563 (E_RNA) where: Base-Base interactions energy: -255.224 where: short stacking energy: -114.072 Base-Backbone interact. energy: 1.503 local terms energy: -177.636266 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -350.561126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.561126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.561126 (E_RNA) where: Base-Base interactions energy: -194.744 where: short stacking energy: -102.705 Base-Backbone interact. energy: -0.055 local terms energy: -155.762143 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -23.609 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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -305.860401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.860401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.860401 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -86.108 Base-Backbone interact. energy: -0.468 local terms energy: -151.662794 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -14.443 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -207.295001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.295001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.295001 (E_RNA) where: Base-Base interactions energy: -87.473 where: short stacking energy: -60.022 Base-Backbone interact. energy: 0.606 local terms energy: -120.428403 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: 2.790 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -179.788756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.788756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.788756 (E_RNA) where: Base-Base interactions energy: -53.565 where: short stacking energy: -31.256 Base-Backbone interact. energy: 1.045 local terms energy: -127.268887 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: 7.572 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -732.380401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.380401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.380401 (E_RNA) where: Base-Base interactions energy: -473.656 where: short stacking energy: -214.257 Base-Backbone interact. energy: -1.682 local terms energy: -257.042120 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -74.913 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -724.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.280311 (E_RNA) where: Base-Base interactions energy: -474.349 where: short stacking energy: -216.385 Base-Backbone interact. energy: -0.419 local terms energy: -249.512262 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -78.388 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -637.768309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.768309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.768309 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -175.246 Base-Backbone interact. energy: -1.147 local terms energy: -219.685008 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -58.210 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: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -602.282279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.282279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.282279 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -170.056 Base-Backbone interact. energy: 1.080 local terms energy: -204.794089 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -58.341 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -516.795601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.795601 (E_RNA) where: Base-Base interactions energy: -321.503 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.621 local terms energy: -194.670953 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -45.646 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -469.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.060804 (E_RNA) where: Base-Base interactions energy: -288.267 where: short stacking energy: -121.765 Base-Backbone interact. energy: 2.696 local terms energy: -183.489281 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -33.097 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -374.405439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.405439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.405439 (E_RNA) where: Base-Base interactions energy: -215.587 where: short stacking energy: -105.329 Base-Backbone interact. energy: -0.693 local terms energy: -158.125651 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -22.629 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -284.758040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.758040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.758040 (E_RNA) where: Base-Base interactions energy: -127.756 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.040 local terms energy: -156.962414 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -18.611 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -194.760761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.760761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.760761 (E_RNA) where: Base-Base interactions energy: -63.853 where: short stacking energy: -52.015 Base-Backbone interact. energy: 1.514 local terms energy: -132.421889 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -2.496 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: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -195.156732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.156732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.156732 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -54.142 Base-Backbone interact. energy: 2.497 local terms energy: -126.682679 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -5.955 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -729.396471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.396471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.396471 (E_RNA) where: Base-Base interactions energy: -477.418 where: short stacking energy: -217.503 Base-Backbone interact. energy: 1.114 local terms energy: -253.092477 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -78.395 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -719.400036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.400036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.400036 (E_RNA) where: Base-Base interactions energy: -464.067 where: short stacking energy: -213.165 Base-Backbone interact. energy: -1.242 local terms energy: -254.091330 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -73.566 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -660.052064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.052064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.052064 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -178.190 Base-Backbone interact. energy: -1.554 local terms energy: -231.020913 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -63.687 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: 333 Temperature: 1.050000 Total energy: -648.540819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.540819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.540819 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -195.734 Base-Backbone interact. energy: -0.709 local terms energy: -236.386326 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -63.068 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -521.748025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.748025 (E_RNA) where: Base-Base interactions energy: -324.877 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.415 local terms energy: -196.456409 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -47.996 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -464.315305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.315305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.315305 (E_RNA) where: Base-Base interactions energy: -297.925 where: short stacking energy: -131.409 Base-Backbone interact. energy: 0.181 local terms energy: -166.571845 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -32.940 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -371.566778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.566778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.566778 (E_RNA) where: Base-Base interactions energy: -214.638 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.729 local terms energy: -156.200125 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -26.289 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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -307.063619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.063619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.063619 (E_RNA) where: Base-Base interactions energy: -152.399 where: short stacking energy: -72.808 Base-Backbone interact. energy: 1.455 local terms energy: -156.119522 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -8.384 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: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -184.020350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.020350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.020350 (E_RNA) where: Base-Base interactions energy: -63.520 where: short stacking energy: -37.808 Base-Backbone interact. energy: -1.319 local terms energy: -119.181617 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -13.464 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -177.106752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.106752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.106752 (E_RNA) where: Base-Base interactions energy: -66.151 where: short stacking energy: -48.381 Base-Backbone interact. energy: -1.944 local terms energy: -109.011833 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -13.866 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -721.770139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.770139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.770139 (E_RNA) where: Base-Base interactions energy: -476.643 where: short stacking energy: -214.004 Base-Backbone interact. energy: 1.549 local terms energy: -246.676469 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -34.594 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: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -694.112534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.112534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.112534 (E_RNA) where: Base-Base interactions energy: -451.745 where: short stacking energy: -207.472 Base-Backbone interact. energy: 0.139 local terms energy: -242.506051 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -73.810 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -683.671126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.671126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.671126 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -209.090 Base-Backbone interact. energy: -1.069 local terms energy: -241.220998 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -70.830 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -661.364189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.364189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.364189 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -184.685 Base-Backbone interact. energy: 2.746 local terms energy: -236.976467 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -63.584 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -540.365640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.365640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.365640 (E_RNA) where: Base-Base interactions energy: -355.647 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.753 local terms energy: -183.965724 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -41.111 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -470.911022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.911022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.911022 (E_RNA) where: Base-Base interactions energy: -302.675 where: short stacking energy: -113.204 Base-Backbone interact. energy: 0.372 local terms energy: -168.607448 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -19.974 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -305.878548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.878548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.878548 (E_RNA) where: Base-Base interactions energy: -157.164 where: short stacking energy: -75.456 Base-Backbone interact. energy: -1.709 local terms energy: -147.005622 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -2.227 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -307.113002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.113002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.113002 (E_RNA) where: Base-Base interactions energy: -164.615 where: short stacking energy: -74.597 Base-Backbone interact. energy: -1.300 local terms energy: -141.198487 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -11.258 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -205.487443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.487443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.487443 (E_RNA) where: Base-Base interactions energy: -67.535 where: short stacking energy: -53.108 Base-Backbone interact. energy: 1.969 local terms energy: -139.921648 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.635 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -201.311856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.311856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.311856 (E_RNA) where: Base-Base interactions energy: -75.034 where: short stacking energy: -59.737 Base-Backbone interact. energy: 0.732 local terms energy: -127.009837 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: 4.088 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -732.507702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.507702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.507702 (E_RNA) where: Base-Base interactions energy: -480.935 where: short stacking energy: -218.442 Base-Backbone interact. energy: 0.655 local terms energy: -252.227406 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -73.513 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: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -699.899895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.899895 (E_RNA) where: Base-Base interactions energy: -449.375 where: short stacking energy: -216.868 Base-Backbone interact. energy: 0.311 local terms energy: -250.836183 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -33.864 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -671.781769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.781769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.781769 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -199.215 Base-Backbone interact. energy: -0.067 local terms energy: -232.410862 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -67.149 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -640.209893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.209893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.209893 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -166.086 Base-Backbone interact. energy: 0.139 local terms energy: -213.389229 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -59.905 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -504.813109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.813109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.813109 (E_RNA) where: Base-Base interactions energy: -305.452 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.173 local terms energy: -199.187875 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -37.601 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -449.353482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.353482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.353482 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.836 local terms energy: -180.373180 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -30.566 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -290.812637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.812637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.812637 (E_RNA) where: Base-Base interactions energy: -141.134 where: short stacking energy: -61.834 Base-Backbone interact. energy: 1.843 local terms energy: -151.521147 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -1.007 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -304.673674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.673674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.673674 (E_RNA) where: Base-Base interactions energy: -150.337 where: short stacking energy: -78.837 Base-Backbone interact. energy: 0.849 local terms energy: -155.185009 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -17.878 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -205.962285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.962285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.962285 (E_RNA) where: Base-Base interactions energy: -59.698 where: short stacking energy: -31.259 Base-Backbone interact. energy: 0.244 local terms energy: -146.507869 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: 3.567 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: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -194.296869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.296869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.296869 (E_RNA) where: Base-Base interactions energy: -70.751 where: short stacking energy: -60.766 Base-Backbone interact. energy: -0.493 local terms energy: -123.052104 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -15.001 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -718.383496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.383496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.383496 (E_RNA) where: Base-Base interactions energy: -478.531 where: short stacking energy: -208.945 Base-Backbone interact. energy: -1.599 local terms energy: -238.252924 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -69.242 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: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -656.105707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.105707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.105707 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -195.024 Base-Backbone interact. energy: -0.100 local terms energy: -244.352213 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -699.664348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.664348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.664348 (E_RNA) where: Base-Base interactions energy: -459.413 where: short stacking energy: -200.752 Base-Backbone interact. energy: 1.456 local terms energy: -241.707272 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -71.692 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -653.212001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.212001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.212001 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -187.906 Base-Backbone interact. energy: -0.548 local terms energy: -216.488814 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -60.078 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -534.622026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.622026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622026 (E_RNA) where: Base-Base interactions energy: -338.784 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.050 local terms energy: -195.788851 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -52.162 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -450.938182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.938182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.938182 (E_RNA) where: Base-Base interactions energy: -287.191 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.187 local terms energy: -163.560873 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -33.158 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -316.765675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.765675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.765675 (E_RNA) where: Base-Base interactions energy: -151.344 where: short stacking energy: -64.665 Base-Backbone interact. energy: 1.037 local terms energy: -166.458913 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -256.387923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.387923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.387923 (E_RNA) where: Base-Base interactions energy: -115.107 where: short stacking energy: -58.158 Base-Backbone interact. energy: -2.624 local terms energy: -138.656908 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.142 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -191.308198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.308198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.308198 (E_RNA) where: Base-Base interactions energy: -62.302 where: short stacking energy: -53.445 Base-Backbone interact. energy: 0.059 local terms energy: -129.066052 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: 1.641 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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -174.682155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.682155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.682155 (E_RNA) where: Base-Base interactions energy: -66.357 where: short stacking energy: -46.686 Base-Backbone interact. energy: 1.100 local terms energy: -109.425257 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -16.658 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -716.727158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.727158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.727158 (E_RNA) where: Base-Base interactions energy: -465.424 where: short stacking energy: -200.198 Base-Backbone interact. energy: -1.021 local terms energy: -250.282186 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -59.321 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -653.781297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.781297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.781297 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -200.462 Base-Backbone interact. energy: -0.193 local terms energy: -235.753484 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -64.771 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -692.153826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.153826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.153826 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -202.770 Base-Backbone interact. energy: -0.466 local terms energy: -251.820404 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -72.085 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -659.320018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.320018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.320018 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -185.938 Base-Backbone interact. energy: -0.456 local terms energy: -221.036082 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -28.993 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: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -542.129429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.129429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.129429 (E_RNA) where: Base-Base interactions energy: -333.537 where: short stacking energy: -142.855 Base-Backbone interact. energy: -1.113 local terms energy: -207.479366 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -41.927 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -446.043748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.043748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.043748 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -128.635 Base-Backbone interact. energy: 0.648 local terms energy: -190.093937 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -39.985 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -303.970689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.970689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.970689 (E_RNA) where: Base-Base interactions energy: -159.223 where: short stacking energy: -84.934 Base-Backbone interact. energy: -0.873 local terms energy: -143.874778 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -11.368 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -242.395927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.395927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.395927 (E_RNA) where: Base-Base interactions energy: -113.055 where: short stacking energy: -81.919 Base-Backbone interact. energy: -0.401 local terms energy: -128.940271 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -3.465 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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -210.376208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.376208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.376208 (E_RNA) where: Base-Base interactions energy: -67.025 where: short stacking energy: -44.724 Base-Backbone interact. energy: -0.840 local terms energy: -142.511243 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: 4.594 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -206.399592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.399592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.399592 (E_RNA) where: Base-Base interactions energy: -57.923 where: short stacking energy: -53.036 Base-Backbone interact. energy: 1.522 local terms energy: -149.999109 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -1.088 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -724.809500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.809500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.809500 (E_RNA) where: Base-Base interactions energy: -476.344 where: short stacking energy: -211.098 Base-Backbone interact. energy: -0.963 local terms energy: -247.502743 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -65.149 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: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -665.719311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.719311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.719311 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -198.840 Base-Backbone interact. energy: -0.061 local terms energy: -253.706881 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -70.695 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -675.522113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.522113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.522113 (E_RNA) where: Base-Base interactions energy: -455.389 where: short stacking energy: -196.481 Base-Backbone interact. energy: -0.217 local terms energy: -219.916261 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -68.486 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: 338 Temperature: 1.050000 Total energy: -657.644094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.644094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.644094 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -184.861 Base-Backbone interact. energy: -0.819 local terms energy: -218.790165 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -53.815 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -537.063291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.063291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.063291 (E_RNA) where: Base-Base interactions energy: -332.537 where: short stacking energy: -154.915 Base-Backbone interact. energy: 0.645 local terms energy: -205.171255 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -46.334 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: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -416.136548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.136548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.136548 (E_RNA) where: Base-Base interactions energy: -246.103 where: short stacking energy: -113.649 Base-Backbone interact. energy: -0.703 local terms energy: -169.330462 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -19.705 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -296.149780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.149780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.149780 (E_RNA) where: Base-Base interactions energy: -138.860 where: short stacking energy: -85.183 Base-Backbone interact. energy: 0.136 local terms energy: -157.426005 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -17.517 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -213.312025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.312025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.312025 (E_RNA) where: Base-Base interactions energy: -74.153 where: short stacking energy: -55.032 Base-Backbone interact. energy: 4.059 local terms energy: -143.218395 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: 8.119 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -196.503315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.503315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.503315 (E_RNA) where: Base-Base interactions energy: -55.562 where: short stacking energy: -46.431 Base-Backbone interact. energy: 0.827 local terms energy: -141.768548 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: 1.998 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: 338 Temperature: 1.350000 Total energy: -199.770268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.770268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.770268 (E_RNA) where: Base-Base interactions energy: -83.360 where: short stacking energy: -54.819 Base-Backbone interact. energy: 0.184 local terms energy: -116.594409 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: 3.411 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -739.936069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.936069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.936069 (E_RNA) where: Base-Base interactions energy: -495.106 where: short stacking energy: -230.627 Base-Backbone interact. energy: -0.175 local terms energy: -244.654214 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -74.784 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -652.002503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.002503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.002503 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -197.576 Base-Backbone interact. energy: 0.489 local terms energy: -234.573945 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -64.550 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -612.284881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284881 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -164.702 Base-Backbone interact. energy: 0.900 local terms energy: -205.897007 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -48.009 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -640.829033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.829033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.829033 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -186.161 Base-Backbone interact. energy: -0.287 local terms energy: -218.164712 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -61.534 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -528.858560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.858560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.858560 (E_RNA) where: Base-Base interactions energy: -327.066 where: short stacking energy: -141.992 Base-Backbone interact. energy: 0.159 local terms energy: -201.951910 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -45.019 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -348.283468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.283468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.283468 (E_RNA) where: Base-Base interactions energy: -181.875 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.275 local terms energy: -166.133569 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -24.787 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -310.224325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.224325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.224325 (E_RNA) where: Base-Base interactions energy: -149.372 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.836 local terms energy: -160.016804 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -15.524 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -214.350444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.350444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.350444 (E_RNA) where: Base-Base interactions energy: -84.646 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.518 local terms energy: -129.186000 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: 0.435 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -187.438303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.438303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.438303 (E_RNA) where: Base-Base interactions energy: -68.934 where: short stacking energy: -45.895 Base-Backbone interact. energy: 2.545 local terms energy: -121.049570 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -26.243 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: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -222.967841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.967841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.967841 (E_RNA) where: Base-Base interactions energy: -93.254 where: short stacking energy: -67.688 Base-Backbone interact. energy: -1.048 local terms energy: -128.665249 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -11.180 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -737.736769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.736769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.736769 (E_RNA) where: Base-Base interactions energy: -471.896 where: short stacking energy: -214.417 Base-Backbone interact. energy: -0.377 local terms energy: -265.464090 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -74.955 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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -643.837319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.837319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.837319 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -196.643 Base-Backbone interact. energy: -0.386 local terms energy: -229.645025 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -67.987 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -630.582837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.582837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.582837 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -176.740 Base-Backbone interact. energy: -2.560 local terms energy: -227.932674 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -32.193 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -644.277075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.277075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.277075 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.641 local terms energy: -211.001904 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -55.697 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -561.479823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.479823 (E_RNA) where: Base-Base interactions energy: -360.203 where: short stacking energy: -157.120 Base-Backbone interact. energy: 1.480 local terms energy: -202.756375 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -44.849 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -370.204282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.204282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.204282 (E_RNA) where: Base-Base interactions energy: -210.364 where: short stacking energy: -95.623 Base-Backbone interact. energy: -0.210 local terms energy: -159.630396 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -21.751 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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -287.824416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.824416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.824416 (E_RNA) where: Base-Base interactions energy: -123.583 where: short stacking energy: -76.453 Base-Backbone interact. energy: -0.898 local terms energy: -163.343476 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -13.033 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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -207.480353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.480353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.480353 (E_RNA) where: Base-Base interactions energy: -57.692 where: short stacking energy: -54.470 Base-Backbone interact. energy: -1.085 local terms energy: -148.702889 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: 1.045 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: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -204.165667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.165667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.165667 (E_RNA) where: Base-Base interactions energy: -68.522 where: short stacking energy: -61.343 Base-Backbone interact. energy: 1.008 local terms energy: -136.651791 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -176.869005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.869005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.869005 (E_RNA) where: Base-Base interactions energy: -55.158 where: short stacking energy: -45.742 Base-Backbone interact. energy: -0.873 local terms energy: -120.837792 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: 11.247 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -732.553080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.553080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.553080 (E_RNA) where: Base-Base interactions energy: -477.693 where: short stacking energy: -224.328 Base-Backbone interact. energy: -0.188 local terms energy: -254.671702 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -75.187 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -632.639242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.639242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.639242 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -183.534 Base-Backbone interact. energy: -0.920 local terms energy: -222.456918 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -54.131 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -653.200474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.200474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.200474 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -184.016 Base-Backbone interact. energy: 0.327 local terms energy: -222.040058 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -62.174 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -643.979201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.979201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.979201 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.755 local terms energy: -208.882460 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -62.621 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -576.285540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285540 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.757 local terms energy: -217.731882 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -26.554 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -311.457485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.457485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.457485 (E_RNA) where: Base-Base interactions energy: -165.460 where: short stacking energy: -87.761 Base-Backbone interact. energy: 0.832 local terms energy: -146.829222 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -10.280 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -318.822321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.822321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.822321 (E_RNA) where: Base-Base interactions energy: -178.868 where: short stacking energy: -84.980 Base-Backbone interact. energy: 1.033 local terms energy: -140.986964 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -26.036 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -212.207864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.207864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.207864 (E_RNA) where: Base-Base interactions energy: -85.798 where: short stacking energy: -54.527 Base-Backbone interact. energy: 1.448 local terms energy: -127.857488 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: 5.422 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -196.289976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.289976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.289976 (E_RNA) where: Base-Base interactions energy: -59.645 where: short stacking energy: -54.041 Base-Backbone interact. energy: 1.936 local terms energy: -138.580075 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -191.872795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.872795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.872795 (E_RNA) where: Base-Base interactions energy: -59.078 where: short stacking energy: -58.841 Base-Backbone interact. energy: 0.141 local terms energy: -132.935210 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: 3.532 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -726.458254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.458254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.458254 (E_RNA) where: Base-Base interactions energy: -467.580 where: short stacking energy: -203.613 Base-Backbone interact. energy: -0.168 local terms energy: -258.710011 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -75.459 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -625.794726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.794726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.794726 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -177.538 Base-Backbone interact. energy: -0.271 local terms energy: -202.405744 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -644.998884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.998884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.998884 (E_RNA) where: Base-Base interactions energy: -425.722 where: short stacking energy: -186.691 Base-Backbone interact. energy: -0.969 local terms energy: -218.308428 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -60.641 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -655.218921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.218921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.218921 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -186.421 Base-Backbone interact. energy: -1.359 local terms energy: -225.257909 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -60.406 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -614.985098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.985098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.985098 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -182.309 Base-Backbone interact. energy: -1.113 local terms energy: -222.107690 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -63.223 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -292.820119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.820119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.820119 (E_RNA) where: Base-Base interactions energy: -120.586 where: short stacking energy: -74.570 Base-Backbone interact. energy: 2.217 local terms energy: -174.451806 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -17.445 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -317.379590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.379590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.379590 (E_RNA) where: Base-Base interactions energy: -163.733 where: short stacking energy: -83.268 Base-Backbone interact. energy: -0.918 local terms energy: -152.728446 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -219.881177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.881177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.881177 (E_RNA) where: Base-Base interactions energy: -58.799 where: short stacking energy: -59.099 Base-Backbone interact. energy: -0.561 local terms energy: -160.521215 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -17.516 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: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -197.678508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.678508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.678508 (E_RNA) where: Base-Base interactions energy: -57.027 where: short stacking energy: -48.429 Base-Backbone interact. energy: -0.590 local terms energy: -140.061977 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -200.036764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.036764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.036764 (E_RNA) where: Base-Base interactions energy: -69.051 where: short stacking energy: -54.027 Base-Backbone interact. energy: -2.332 local terms energy: -128.653072 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: 6.081 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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -729.745021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.745021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.745021 (E_RNA) where: Base-Base interactions energy: -478.426 where: short stacking energy: -228.710 Base-Backbone interact. energy: 1.625 local terms energy: -252.944252 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -36.269 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -692.375255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.375255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.375255 (E_RNA) where: Base-Base interactions energy: -450.946 where: short stacking energy: -188.324 Base-Backbone interact. energy: -0.169 local terms energy: -241.261009 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -62.205 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -626.929667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.929667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.929667 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -177.754 Base-Backbone interact. energy: -0.343 local terms energy: -239.847044 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -59.193 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: 343 Temperature: 1.050000 Total energy: -633.696611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.696611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.696611 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -168.393 Base-Backbone interact. energy: -1.077 local terms energy: -214.528493 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -57.790 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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -634.552992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.552992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.552992 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -166.781 Base-Backbone interact. energy: 1.017 local terms energy: -212.226373 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -62.645 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -325.588411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.588411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.588411 (E_RNA) where: Base-Base interactions energy: -158.556 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.643 local terms energy: -166.389619 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -30.438 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -274.965241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.965241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.965241 (E_RNA) where: Base-Base interactions energy: -122.410 where: short stacking energy: -70.201 Base-Backbone interact. energy: -2.297 local terms energy: -150.257817 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -6.414 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -221.108035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.108035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.108035 (E_RNA) where: Base-Base interactions energy: -74.808 where: short stacking energy: -60.391 Base-Backbone interact. energy: 0.452 local terms energy: -146.752666 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: 7.753 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: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -206.629627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.629627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.629627 (E_RNA) where: Base-Base interactions energy: -72.973 where: short stacking energy: -52.177 Base-Backbone interact. energy: 1.116 local terms energy: -134.772702 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: 4.302 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -192.420113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.420113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.420113 (E_RNA) where: Base-Base interactions energy: -52.552 where: short stacking energy: -48.594 Base-Backbone interact. energy: -0.726 local terms energy: -139.142064 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: 3.062 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: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -732.286288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.286288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.286288 (E_RNA) where: Base-Base interactions energy: -484.584 where: short stacking energy: -222.979 Base-Backbone interact. energy: 0.198 local terms energy: -247.900756 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -672.125607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.125607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.125607 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -181.790 Base-Backbone interact. energy: 0.825 local terms energy: -230.434448 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -62.023 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -647.098029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.098029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.098029 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -187.726 Base-Backbone interact. energy: -1.265 local terms energy: -219.058064 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -61.214 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -599.456984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.456984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.456984 (E_RNA) where: Base-Base interactions energy: -379.067 where: short stacking energy: -175.565 Base-Backbone interact. energy: -1.845 local terms energy: -218.544780 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -55.811 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -647.452139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.452139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.452139 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -185.892 Base-Backbone interact. energy: -1.101 local terms energy: -212.834322 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -60.125 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -307.816246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.816246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.816246 (E_RNA) where: Base-Base interactions energy: -153.608 where: short stacking energy: -97.216 Base-Backbone interact. energy: 0.432 local terms energy: -154.640892 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -13.028 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -302.568661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.568661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.568661 (E_RNA) where: Base-Base interactions energy: -156.721 where: short stacking energy: -97.434 Base-Backbone interact. energy: -1.531 local terms energy: -144.316476 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -10.725 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -220.482625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.482625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.482625 (E_RNA) where: Base-Base interactions energy: -89.140 where: short stacking energy: -50.351 Base-Backbone interact. energy: -0.745 local terms energy: -130.597734 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: 2.100 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -208.970123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.970123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.970123 (E_RNA) where: Base-Base interactions energy: -82.004 where: short stacking energy: -59.965 Base-Backbone interact. energy: 0.238 local terms energy: -127.204608 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -8.693 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -193.446221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.446221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.446221 (E_RNA) where: Base-Base interactions energy: -76.834 where: short stacking energy: -58.295 Base-Backbone interact. energy: 0.001 local terms energy: -116.613124 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: 2.507 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -735.310269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.310269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.310269 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -218.979 Base-Backbone interact. energy: -0.911 local terms energy: -257.695987 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -81.738 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -673.072105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.072105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.072105 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -186.695 Base-Backbone interact. energy: -0.634 local terms energy: -228.610982 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -62.949 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: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -637.493209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.493209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.493209 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -185.851 Base-Backbone interact. energy: -0.468 local terms energy: -230.369549 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -65.919 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: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -674.888860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.888860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.888860 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -194.192 Base-Backbone interact. energy: 1.585 local terms energy: -239.414793 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -68.426 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -583.601510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601510 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -178.212 Base-Backbone interact. energy: -0.961 local terms energy: -208.544697 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -49.915 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: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -346.566082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.566082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.566082 (E_RNA) where: Base-Base interactions energy: -199.438 where: short stacking energy: -83.525 Base-Backbone interact. energy: -0.676 local terms energy: -146.452020 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -9.554 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -343.330787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.330787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.330787 (E_RNA) where: Base-Base interactions energy: -191.409 where: short stacking energy: -103.527 Base-Backbone interact. energy: -0.002 local terms energy: -151.919680 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -17.510 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -197.487426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.487426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.487426 (E_RNA) where: Base-Base interactions energy: -64.374 where: short stacking energy: -49.096 Base-Backbone interact. energy: 5.201 local terms energy: -138.315160 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: 3.694 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: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -202.921403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.921403 (E_RNA) where: Base-Base interactions energy: -64.129 where: short stacking energy: -32.384 Base-Backbone interact. energy: -2.167 local terms energy: -136.626081 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -22.730 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: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -181.150764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.150764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.150764 (E_RNA) where: Base-Base interactions energy: -46.534 where: short stacking energy: -44.981 Base-Backbone interact. energy: 0.344 local terms energy: -134.961239 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: 1.894 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -761.548706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.548706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.548706 (E_RNA) where: Base-Base interactions energy: -501.871 where: short stacking energy: -233.770 Base-Backbone interact. energy: -0.249 local terms energy: -259.428726 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -78.525 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: 346 Temperature: 0.950000 Total energy: -678.611152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.611152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.611152 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -198.641 Base-Backbone interact. energy: -0.309 local terms energy: -236.198483 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -67.684 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -682.247885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.247885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.247885 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -193.279 Base-Backbone interact. energy: -0.312 local terms energy: -236.221650 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -64.946 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -617.555123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.555123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.555123 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -178.684 Base-Backbone interact. energy: -1.536 local terms energy: -219.237093 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -59.266 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.997923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.997923 (E_RNA) where: Base-Base interactions energy: -368.461 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.997 local terms energy: -206.539540 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -56.473 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -396.037031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.037031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.037031 (E_RNA) where: Base-Base interactions energy: -223.144 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.734 local terms energy: -172.159529 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -14.924 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -296.704338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.704338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.704338 (E_RNA) where: Base-Base interactions energy: -147.087 where: short stacking energy: -73.564 Base-Backbone interact. energy: 0.328 local terms energy: -149.945168 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -2.944 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -236.660643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.660643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.660643 (E_RNA) where: Base-Base interactions energy: -112.775 where: short stacking energy: -61.730 Base-Backbone interact. energy: -0.455 local terms energy: -123.431430 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -15.605 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: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -205.039058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.039058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.039058 (E_RNA) where: Base-Base interactions energy: -83.645 where: short stacking energy: -58.674 Base-Backbone interact. energy: -0.361 local terms energy: -121.033068 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: 1.569 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: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -180.847832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.847832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.847832 (E_RNA) where: Base-Base interactions energy: -65.554 where: short stacking energy: -53.305 Base-Backbone interact. energy: -0.717 local terms energy: -114.576662 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: 8.166 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -733.534174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.534174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.534174 (E_RNA) where: Base-Base interactions energy: -478.670 where: short stacking energy: -217.031 Base-Backbone interact. energy: -0.186 local terms energy: -254.677658 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -70.907 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: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -692.911255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.911255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.911255 (E_RNA) where: Base-Base interactions energy: -457.994 where: short stacking energy: -191.512 Base-Backbone interact. energy: -1.729 local terms energy: -233.188870 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -62.765 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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -645.115666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.115666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.115666 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -177.272 Base-Backbone interact. energy: -0.315 local terms energy: -239.263607 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -63.301 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: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -598.526971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526971 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -180.978 Base-Backbone interact. energy: -0.397 local terms energy: -208.322224 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -60.162 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -573.446100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446100 (E_RNA) where: Base-Base interactions energy: -358.192 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.273 local terms energy: -214.980641 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -54.351 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -339.675761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.675761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.675761 (E_RNA) where: Base-Base interactions energy: -170.688 where: short stacking energy: -80.906 Base-Backbone interact. energy: -1.264 local terms energy: -167.724090 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -9.992 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: 347 Temperature: 1.200000 Total energy: -269.781297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.781297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.781297 (E_RNA) where: Base-Base interactions energy: -124.352 where: short stacking energy: -77.102 Base-Backbone interact. energy: -1.159 local terms energy: -144.270110 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -11.270 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -213.282875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.282875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.282875 (E_RNA) where: Base-Base interactions energy: -86.127 where: short stacking energy: -62.620 Base-Backbone interact. energy: -2.794 local terms energy: -124.361368 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -21.286 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: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -201.671590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.671590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.671590 (E_RNA) where: Base-Base interactions energy: -74.203 where: short stacking energy: -46.040 Base-Backbone interact. energy: 0.447 local terms energy: -127.916211 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: 9.312 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: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -194.885157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.885157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.885157 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -47.672 Base-Backbone interact. energy: -1.322 local terms energy: -122.199809 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: 7.724 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: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -769.093350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.093350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.093350 (E_RNA) where: Base-Base interactions energy: -518.842 where: short stacking energy: -237.486 Base-Backbone interact. energy: 0.866 local terms energy: -251.117410 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -74.161 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -694.497586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.497586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.497586 (E_RNA) where: Base-Base interactions energy: -463.529 where: short stacking energy: -209.877 Base-Backbone interact. energy: -0.055 local terms energy: -230.913136 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -58.751 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: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -640.700091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.700091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.700091 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -174.484 Base-Backbone interact. energy: 0.168 local terms energy: -233.213568 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -56.942 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: 348 Temperature: 1.050000 Total energy: -583.859288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.859288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859288 (E_RNA) where: Base-Base interactions energy: -364.805 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.786 local terms energy: -218.268248 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -48.283 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: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -571.197156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.197156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197156 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -174.641 Base-Backbone interact. energy: 0.895 local terms energy: -194.696463 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.879 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -384.067417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.067417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.067417 (E_RNA) where: Base-Base interactions energy: -192.631 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.485 local terms energy: -190.950853 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -24.833 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -317.823702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.823702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.823702 (E_RNA) where: Base-Base interactions energy: -159.978 where: short stacking energy: -72.265 Base-Backbone interact. energy: -0.343 local terms energy: -157.502829 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -2.838 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -220.024825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.024825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.024825 (E_RNA) where: Base-Base interactions energy: -78.217 where: short stacking energy: -60.773 Base-Backbone interact. energy: 1.059 local terms energy: -142.867142 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: 0.678 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: 348 Temperature: 1.300000 Total energy: -191.079259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.079259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.079259 (E_RNA) where: Base-Base interactions energy: -61.129 where: short stacking energy: -51.629 Base-Backbone interact. energy: -1.189 local terms energy: -128.761124 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: 5.661 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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -200.188935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.188935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.188935 (E_RNA) where: Base-Base interactions energy: -90.675 where: short stacking energy: -67.995 Base-Backbone interact. energy: 2.784 local terms energy: -112.298335 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -5.870 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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -743.986653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.986653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.986653 (E_RNA) where: Base-Base interactions energy: -501.538 where: short stacking energy: -213.221 Base-Backbone interact. energy: -0.774 local terms energy: -241.674167 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -71.518 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: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -706.597381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.597381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.597381 (E_RNA) where: Base-Base interactions energy: -468.168 where: short stacking energy: -202.080 Base-Backbone interact. energy: -0.712 local terms energy: -237.717095 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -63.821 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: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -630.356082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.356082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.356082 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -180.363 Base-Backbone interact. energy: -0.146 local terms energy: -234.354286 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -58.420 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: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -591.844524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844524 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.966 local terms energy: -226.700522 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -56.883 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -559.623706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623706 (E_RNA) where: Base-Base interactions energy: -359.647 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.861 local terms energy: -199.115413 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -50.836 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -374.573903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.573903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.573903 (E_RNA) where: Base-Base interactions energy: -200.367 where: short stacking energy: -100.536 Base-Backbone interact. energy: 0.627 local terms energy: -174.833324 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -23.580 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -342.514201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.514201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.514201 (E_RNA) where: Base-Base interactions energy: -187.839 where: short stacking energy: -87.580 Base-Backbone interact. energy: -1.460 local terms energy: -153.215537 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -4.295 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: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -228.166737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.166737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.166737 (E_RNA) where: Base-Base interactions energy: -90.380 where: short stacking energy: -59.019 Base-Backbone interact. energy: -0.314 local terms energy: -137.472590 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -2.144 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -195.257152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.257152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.257152 (E_RNA) where: Base-Base interactions energy: -66.243 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.333 local terms energy: -128.680502 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: 4.716 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -192.455612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.455612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.455612 (E_RNA) where: Base-Base interactions energy: -51.849 where: short stacking energy: -45.001 Base-Backbone interact. energy: 1.393 local terms energy: -141.999559 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: 11.888 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -739.912863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.912863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.912863 (E_RNA) where: Base-Base interactions energy: -491.424 where: short stacking energy: -210.283 Base-Backbone interact. energy: -0.967 local terms energy: -247.521175 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -688.881584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.881584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.881584 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -196.849 Base-Backbone interact. energy: -1.127 local terms energy: -245.226513 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -64.105 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: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -645.426983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.426983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.426983 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -190.838 Base-Backbone interact. energy: -0.075 local terms energy: -228.741623 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -62.546 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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -579.835368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.835368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835368 (E_RNA) where: Base-Base interactions energy: -357.130 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.107 local terms energy: -222.597677 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -50.390 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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -556.990603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990603 (E_RNA) where: Base-Base interactions energy: -358.959 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.585 local terms energy: -197.446600 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -40.272 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -389.017175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.017175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.017175 (E_RNA) where: Base-Base interactions energy: -229.158 where: short stacking energy: -89.035 Base-Backbone interact. energy: 2.977 local terms energy: -162.835661 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -13.568 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -359.904645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.904645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.904645 (E_RNA) where: Base-Base interactions energy: -189.722 where: short stacking energy: -91.180 Base-Backbone interact. energy: -0.655 local terms energy: -169.527536 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -30.821 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -216.441633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.441633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.441633 (E_RNA) where: Base-Base interactions energy: -76.554 where: short stacking energy: -69.135 Base-Backbone interact. energy: -0.768 local terms energy: -139.119385 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -26.846 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -204.445433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.445433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.445433 (E_RNA) where: Base-Base interactions energy: -81.238 where: short stacking energy: -48.851 Base-Backbone interact. energy: 0.673 local terms energy: -123.880254 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: 5.556 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -186.013281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.013281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.013281 (E_RNA) where: Base-Base interactions energy: -85.640 where: short stacking energy: -37.798 Base-Backbone interact. energy: -1.284 local terms energy: -99.089977 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: 20.059 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -729.882404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.882404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.882404 (E_RNA) where: Base-Base interactions energy: -493.660 where: short stacking energy: -216.435 Base-Backbone interact. energy: -1.034 local terms energy: -235.188544 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -73.163 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -695.154736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.154736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.154736 (E_RNA) where: Base-Base interactions energy: -455.362 where: short stacking energy: -200.716 Base-Backbone interact. energy: -0.132 local terms energy: -239.660712 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -68.133 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -623.955976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.955976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.955976 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -179.141 Base-Backbone interact. energy: -1.104 local terms energy: -227.369781 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -57.808 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -596.177054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177054 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -170.627 Base-Backbone interact. energy: 0.592 local terms energy: -209.140538 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -57.549 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: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -581.391832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.391832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.391832 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -176.737 Base-Backbone interact. energy: 0.616 local terms energy: -208.421656 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -58.797 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: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -424.131516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.131516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.131516 (E_RNA) where: Base-Base interactions energy: -257.435 where: short stacking energy: -104.844 Base-Backbone interact. energy: -2.201 local terms energy: -164.495091 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -346.007119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.007119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.007119 (E_RNA) where: Base-Base interactions energy: -192.854 where: short stacking energy: -95.870 Base-Backbone interact. energy: -0.582 local terms energy: -152.571463 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -12.457 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: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -221.295490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.295490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.295490 (E_RNA) where: Base-Base interactions energy: -87.261 where: short stacking energy: -65.813 Base-Backbone interact. energy: 1.598 local terms energy: -135.632376 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -10.695 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: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -217.847747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.847747 (E_RNA) where: Base-Base interactions energy: -93.439 where: short stacking energy: -67.498 Base-Backbone interact. energy: -0.543 local terms energy: -123.866441 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -1.172 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -189.432845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.432845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.432845 (E_RNA) where: Base-Base interactions energy: -66.556 where: short stacking energy: -53.438 Base-Backbone interact. energy: 0.034 local terms energy: -122.910718 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: 0.397 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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -724.246605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.246605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.246605 (E_RNA) where: Base-Base interactions energy: -477.872 where: short stacking energy: -215.746 Base-Backbone interact. energy: -0.214 local terms energy: -246.161235 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -75.197 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -709.511919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.511919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.511919 (E_RNA) where: Base-Base interactions energy: -461.745 where: short stacking energy: -203.403 Base-Backbone interact. energy: -0.054 local terms energy: -247.712820 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -68.637 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -633.188447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.188447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.188447 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -176.681 Base-Backbone interact. energy: -0.583 local terms energy: -224.178742 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -57.457 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -616.799658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.799658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799658 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -177.703 Base-Backbone interact. energy: -2.426 local terms energy: -210.163085 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -57.910 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: 352 Temperature: 1.100000 Total energy: -582.644824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.644824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644824 (E_RNA) where: Base-Base interactions energy: -363.711 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.329 local terms energy: -218.604530 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -54.951 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: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -361.970484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.970484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.970484 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.750 local terms energy: -159.207763 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -15.115 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: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -275.001883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.001883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.001883 (E_RNA) where: Base-Base interactions energy: -131.370 where: short stacking energy: -71.955 Base-Backbone interact. energy: -1.579 local terms energy: -142.053498 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -2.770 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -314.894848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.894848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.894848 (E_RNA) where: Base-Base interactions energy: -180.441 where: short stacking energy: -77.097 Base-Backbone interact. energy: -0.803 local terms energy: -133.650955 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -5.790 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -215.369173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.369173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.369173 (E_RNA) where: Base-Base interactions energy: -85.908 where: short stacking energy: -50.648 Base-Backbone interact. energy: 0.139 local terms energy: -129.600013 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: 9.828 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: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -170.523742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.523742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.523742 (E_RNA) where: Base-Base interactions energy: -51.562 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.723 local terms energy: -118.239001 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: 8.458 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -739.920114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.920114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.920114 (E_RNA) where: Base-Base interactions energy: -492.529 where: short stacking energy: -222.366 Base-Backbone interact. energy: -1.225 local terms energy: -246.165673 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -68.558 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -696.359804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.359804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.359804 (E_RNA) where: Base-Base interactions energy: -451.434 where: short stacking energy: -206.036 Base-Backbone interact. energy: -0.232 local terms energy: -244.692974 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -69.434 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -639.667894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.667894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.667894 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -173.843 Base-Backbone interact. energy: -1.824 local terms energy: -230.513147 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -58.271 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -595.249934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249934 (E_RNA) where: Base-Base interactions energy: -393.022 where: short stacking energy: -187.491 Base-Backbone interact. energy: 3.191 local terms energy: -205.418560 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -49.932 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -596.252423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.252423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252423 (E_RNA) where: Base-Base interactions energy: -387.064 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.389 local terms energy: -208.798569 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -54.467 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -305.705483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.705483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.705483 (E_RNA) where: Base-Base interactions energy: -149.690 where: short stacking energy: -93.119 Base-Backbone interact. energy: -0.057 local terms energy: -155.958186 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -20.918 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -332.507272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.507272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.507272 (E_RNA) where: Base-Base interactions energy: -178.706 where: short stacking energy: -91.842 Base-Backbone interact. energy: -1.848 local terms energy: -151.953112 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -16.319 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: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -264.649621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.649621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.649621 (E_RNA) where: Base-Base interactions energy: -121.000 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.276 local terms energy: -143.373985 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -3.711 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: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -247.255732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.255732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.255732 (E_RNA) where: Base-Base interactions energy: -120.384 where: short stacking energy: -65.396 Base-Backbone interact. energy: 2.801 local terms energy: -129.672636 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: 3.286 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: 353 Temperature: 1.350000 Total energy: -182.009870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.009870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.009870 (E_RNA) where: Base-Base interactions energy: -51.667 where: short stacking energy: -48.207 Base-Backbone interact. energy: -1.301 local terms energy: -129.042335 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: 5.536 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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -752.525948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.525948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.525948 (E_RNA) where: Base-Base interactions energy: -499.966 where: short stacking energy: -205.443 Base-Backbone interact. energy: -1.094 local terms energy: -251.466366 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -68.373 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -700.601934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.601934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.601934 (E_RNA) where: Base-Base interactions energy: -461.595 where: short stacking energy: -201.765 Base-Backbone interact. energy: -0.645 local terms energy: -238.361955 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -68.397 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -630.845981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.845981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.845981 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.400 local terms energy: -225.736641 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -59.565 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -590.826918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826918 (E_RNA) where: Base-Base interactions energy: -367.094 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.148 local terms energy: -223.584847 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -56.980 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -605.651460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651460 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.797 local terms energy: -206.639919 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -297.400617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.400617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.400617 (E_RNA) where: Base-Base interactions energy: -140.145 where: short stacking energy: -94.658 Base-Backbone interact. energy: 0.110 local terms energy: -157.365295 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -11.057 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -300.619318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.619318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.619318 (E_RNA) where: Base-Base interactions energy: -162.685 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.940 local terms energy: -136.994082 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -3.959 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -330.205963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.205963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.205963 (E_RNA) where: Base-Base interactions energy: -180.494 where: short stacking energy: -103.338 Base-Backbone interact. energy: 0.486 local terms energy: -150.197645 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -18.557 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -256.330282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.330282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.330282 (E_RNA) where: Base-Base interactions energy: -128.790 where: short stacking energy: -64.068 Base-Backbone interact. energy: 5.681 local terms energy: -133.220676 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -7.117 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -182.275464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.275464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.275464 (E_RNA) where: Base-Base interactions energy: -65.599 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.643 local terms energy: -116.034053 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: 1.373 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -741.813831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.813831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.813831 (E_RNA) where: Base-Base interactions energy: -491.703 where: short stacking energy: -197.889 Base-Backbone interact. energy: -0.902 local terms energy: -249.209562 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -69.682 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -713.357009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.357009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.357009 (E_RNA) where: Base-Base interactions energy: -466.199 where: short stacking energy: -209.633 Base-Backbone interact. energy: -0.954 local terms energy: -246.204840 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -73.076 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -601.695941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.695941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695941 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.144 local terms energy: -210.891881 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -47.748 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -623.085600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.085600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.085600 (E_RNA) where: Base-Base interactions energy: -395.890 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.449 local terms energy: -226.747481 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -34.288 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -542.159798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.159798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.159798 (E_RNA) where: Base-Base interactions energy: -349.633 where: short stacking energy: -154.311 Base-Backbone interact. energy: 0.790 local terms energy: -193.316950 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -46.654 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -322.400278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.400278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.400278 (E_RNA) where: Base-Base interactions energy: -163.733 where: short stacking energy: -87.159 Base-Backbone interact. energy: 0.486 local terms energy: -159.153209 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -8.767 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -275.903659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.903659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.903659 (E_RNA) where: Base-Base interactions energy: -127.917 where: short stacking energy: -71.132 Base-Backbone interact. energy: -1.741 local terms energy: -146.245822 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -2.953 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: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -335.840832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.840832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.840832 (E_RNA) where: Base-Base interactions energy: -180.297 where: short stacking energy: -87.410 Base-Backbone interact. energy: -1.575 local terms energy: -153.968402 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -0.560 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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -253.273276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.273276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.273276 (E_RNA) where: Base-Base interactions energy: -129.012 where: short stacking energy: -81.882 Base-Backbone interact. energy: -0.851 local terms energy: -123.410318 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -9.305 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -188.019979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.019979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.019979 (E_RNA) where: Base-Base interactions energy: -77.508 where: short stacking energy: -70.922 Base-Backbone interact. energy: 0.750 local terms energy: -111.262141 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -7.578 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -727.026189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.026189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.026189 (E_RNA) where: Base-Base interactions energy: -485.480 where: short stacking energy: -208.789 Base-Backbone interact. energy: -0.765 local terms energy: -240.781039 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -68.198 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -701.342179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.342179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.342179 (E_RNA) where: Base-Base interactions energy: -469.858 where: short stacking energy: -214.258 Base-Backbone interact. energy: -0.281 local terms energy: -231.203156 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -67.070 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: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -643.808036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.808036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.808036 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -181.200 Base-Backbone interact. energy: -0.712 local terms energy: -231.178064 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -65.166 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.617677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617677 (E_RNA) where: Base-Base interactions energy: -378.337 where: short stacking energy: -161.772 Base-Backbone interact. energy: 0.147 local terms energy: -215.427439 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -556.819439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.819439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819439 (E_RNA) where: Base-Base interactions energy: -363.441 where: short stacking energy: -152.504 Base-Backbone interact. energy: 0.312 local terms energy: -193.690246 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -45.913 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -353.921170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.921170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.921170 (E_RNA) where: Base-Base interactions energy: -186.345 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.427 local terms energy: -167.149591 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -15.272 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -306.611851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.611851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.611851 (E_RNA) where: Base-Base interactions energy: -150.311 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.096 local terms energy: -156.205132 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -11.861 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -269.430038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.430038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.430038 (E_RNA) where: Base-Base interactions energy: -114.729 where: short stacking energy: -73.079 Base-Backbone interact. energy: 0.647 local terms energy: -155.348912 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -3.085 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -194.222660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.222660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.222660 (E_RNA) where: Base-Base interactions energy: -70.551 where: short stacking energy: -47.789 Base-Backbone interact. energy: 0.791 local terms energy: -124.462438 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: 1.098 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -259.391638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.391638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.391638 (E_RNA) where: Base-Base interactions energy: -132.749 where: short stacking energy: -82.290 Base-Backbone interact. energy: 0.848 local terms energy: -127.490500 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -19.253 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -733.039963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.039963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.039963 (E_RNA) where: Base-Base interactions energy: -494.621 where: short stacking energy: -222.729 Base-Backbone interact. energy: -1.078 local terms energy: -237.340374 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -72.432 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -691.199844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.199844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.199844 (E_RNA) where: Base-Base interactions energy: -445.526 where: short stacking energy: -200.722 Base-Backbone interact. energy: -0.109 local terms energy: -245.564788 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -71.814 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: 357 Temperature: 1.000000 Total energy: -651.469500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.469500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.469500 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -179.085 Base-Backbone interact. energy: -0.645 local terms energy: -227.414487 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -61.859 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -621.360167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.360167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.360167 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -179.388 Base-Backbone interact. energy: -0.683 local terms energy: -230.589329 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -62.701 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: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -564.674399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674399 (E_RNA) where: Base-Base interactions energy: -368.967 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.551 local terms energy: -195.156251 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -52.024 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: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -355.473441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.473441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.473441 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.780 local terms energy: -159.271334 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -16.159 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -299.466854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.466854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.466854 (E_RNA) where: Base-Base interactions energy: -159.070 where: short stacking energy: -79.340 Base-Backbone interact. energy: -2.316 local terms energy: -138.080779 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -219.671386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.671386 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -56.441 Base-Backbone interact. energy: 1.123 local terms energy: -138.803572 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -4.657 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -246.168345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.168345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.168345 (E_RNA) where: Base-Base interactions energy: -104.655 where: short stacking energy: -57.710 Base-Backbone interact. energy: 0.689 local terms energy: -142.202576 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: 0.271 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: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -234.339398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.339398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.339398 (E_RNA) where: Base-Base interactions energy: -100.020 where: short stacking energy: -54.974 Base-Backbone interact. energy: -1.291 local terms energy: -133.027906 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -2.545 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -726.296954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.296954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.296954 (E_RNA) where: Base-Base interactions energy: -496.859 where: short stacking energy: -208.406 Base-Backbone interact. energy: -0.808 local terms energy: -228.630689 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -73.200 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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -690.753796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.753796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.753796 (E_RNA) where: Base-Base interactions energy: -451.775 where: short stacking energy: -198.037 Base-Backbone interact. energy: -0.398 local terms energy: -238.580547 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -649.531419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.531419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.531419 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -178.328 Base-Backbone interact. energy: 0.312 local terms energy: -212.173579 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -45.356 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: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -620.299818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.299818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.299818 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -165.622 Base-Backbone interact. energy: 0.492 local terms energy: -227.689270 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -57.988 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -575.068347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068347 (E_RNA) where: Base-Base interactions energy: -340.872 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.871 local terms energy: -233.326046 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -331.914886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.914886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.914886 (E_RNA) where: Base-Base interactions energy: -165.377 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.706 local terms energy: -165.832250 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -16.457 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -283.261683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.261683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.261683 (E_RNA) where: Base-Base interactions energy: -123.189 where: short stacking energy: -78.132 Base-Backbone interact. energy: 1.240 local terms energy: -161.312062 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -3.677 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: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -209.178850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.178850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.178850 (E_RNA) where: Base-Base interactions energy: -56.861 where: short stacking energy: -49.594 Base-Backbone interact. energy: -1.618 local terms energy: -150.699094 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -3.201 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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -237.642594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.642594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.642594 (E_RNA) where: Base-Base interactions energy: -107.318 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.302 local terms energy: -130.022579 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -5.483 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: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -246.126955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.126955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.126955 (E_RNA) where: Base-Base interactions energy: -102.293 where: short stacking energy: -48.254 Base-Backbone interact. energy: 2.598 local terms energy: -146.432638 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -5.462 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -747.864039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.864039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.864039 (E_RNA) where: Base-Base interactions energy: -496.558 where: short stacking energy: -213.313 Base-Backbone interact. energy: -1.024 local terms energy: -250.282234 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -70.889 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -702.190589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.190589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.190589 (E_RNA) where: Base-Base interactions energy: -448.083 where: short stacking energy: -200.478 Base-Backbone interact. energy: -0.122 local terms energy: -253.985989 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -71.758 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: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -648.331072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.331072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.331072 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -181.213 Base-Backbone interact. energy: 0.224 local terms energy: -221.117918 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -630.441637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.441637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.441637 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -181.237 Base-Backbone interact. energy: -0.900 local terms energy: -219.829116 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -61.410 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -579.096832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096832 (E_RNA) where: Base-Base interactions energy: -355.836 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.389 local terms energy: -222.871168 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -57.919 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: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -354.050626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.050626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.050626 (E_RNA) where: Base-Base interactions energy: -184.032 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.806 local terms energy: -169.212873 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -13.303 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -293.643739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.643739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.643739 (E_RNA) where: Base-Base interactions energy: -144.738 where: short stacking energy: -89.867 Base-Backbone interact. energy: -0.820 local terms energy: -148.086167 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -23.793 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -265.367184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.367184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.367184 (E_RNA) where: Base-Base interactions energy: -127.290 where: short stacking energy: -78.671 Base-Backbone interact. energy: -0.863 local terms energy: -137.214167 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -7.238 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -190.592577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.592577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.592577 (E_RNA) where: Base-Base interactions energy: -70.600 where: short stacking energy: -59.442 Base-Backbone interact. energy: -0.749 local terms energy: -119.243966 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -28.013 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -228.778396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.778396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.778396 (E_RNA) where: Base-Base interactions energy: -96.159 where: short stacking energy: -55.457 Base-Backbone interact. energy: -0.809 local terms energy: -131.811076 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: 0.294 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -737.681287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.681287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.681287 (E_RNA) where: Base-Base interactions energy: -495.075 where: short stacking energy: -214.052 Base-Backbone interact. energy: -0.221 local terms energy: -242.385647 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -63.429 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -702.644962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.644962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.644962 (E_RNA) where: Base-Base interactions energy: -458.899 where: short stacking energy: -215.516 Base-Backbone interact. energy: -1.109 local terms energy: -242.637409 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -71.997 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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -652.128912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.128912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.128912 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -195.298 Base-Backbone interact. energy: -0.238 local terms energy: -226.155530 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -63.305 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: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -616.948700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.948700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.948700 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.832 local terms energy: -218.241956 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -50.462 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: 360 Temperature: 1.100000 Total energy: -603.674439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674439 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -180.622 Base-Backbone interact. energy: 0.415 local terms energy: -211.221655 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -59.179 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -353.592900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.592900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.592900 (E_RNA) where: Base-Base interactions energy: -178.600 where: short stacking energy: -104.398 Base-Backbone interact. energy: 1.004 local terms energy: -175.997154 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -22.119 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -282.283862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.283862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.283862 (E_RNA) where: Base-Base interactions energy: -127.999 where: short stacking energy: -72.599 Base-Backbone interact. energy: 0.631 local terms energy: -154.915911 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -6.731 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -265.378457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.378457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.378457 (E_RNA) where: Base-Base interactions energy: -129.449 where: short stacking energy: -70.844 Base-Backbone interact. energy: 0.099 local terms energy: -136.028754 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -4.285 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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -205.456017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.456017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.456017 (E_RNA) where: Base-Base interactions energy: -74.573 where: short stacking energy: -65.182 Base-Backbone interact. energy: -0.777 local terms energy: -130.106388 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: 3.193 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: 360 Temperature: 1.350000 Total energy: -172.474754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.474754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.474754 (E_RNA) where: Base-Base interactions energy: -60.530 where: short stacking energy: -45.843 Base-Backbone interact. energy: 1.143 local terms energy: -113.087997 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -19.338 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -733.258873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.258873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.258873 (E_RNA) where: Base-Base interactions energy: -485.496 where: short stacking energy: -217.008 Base-Backbone interact. energy: -0.422 local terms energy: -247.340208 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -68.622 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -653.180721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.180721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.180721 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -186.410 Base-Backbone interact. energy: -0.421 local terms energy: -230.986133 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -34.211 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -681.705259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.705259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.705259 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -202.935 Base-Backbone interact. energy: -0.441 local terms energy: -240.179309 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -68.792 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -629.005112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.005112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.005112 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.302 local terms energy: -216.915675 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -55.182 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -592.411350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411350 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -171.922 Base-Backbone interact. energy: 0.516 local terms energy: -208.162249 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -55.899 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: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -389.068058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.068058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.068058 (E_RNA) where: Base-Base interactions energy: -221.081 where: short stacking energy: -119.739 Base-Backbone interact. energy: -1.618 local terms energy: -166.368624 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -25.284 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -327.204321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.204321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.204321 (E_RNA) where: Base-Base interactions energy: -182.991 where: short stacking energy: -83.146 Base-Backbone interact. energy: -1.071 local terms energy: -143.141991 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -9.538 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: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -285.877061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.877061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.877061 (E_RNA) where: Base-Base interactions energy: -141.165 where: short stacking energy: -77.310 Base-Backbone interact. energy: -1.075 local terms energy: -143.637404 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -9.159 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -186.839990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.839990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.839990 (E_RNA) where: Base-Base interactions energy: -54.688 where: short stacking energy: -54.061 Base-Backbone interact. energy: 0.523 local terms energy: -132.674673 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: 2.495 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: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -210.735503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.735503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.735503 (E_RNA) where: Base-Base interactions energy: -60.509 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.665 local terms energy: -149.561436 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -23.976 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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -731.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.121032 (E_RNA) where: Base-Base interactions energy: -477.310 where: short stacking energy: -217.942 Base-Backbone interact. energy: -0.564 local terms energy: -253.246254 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -70.384 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: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -649.976652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.976652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.976652 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -182.931 Base-Backbone interact. energy: -0.258 local terms energy: -217.654772 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -61.745 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -697.325980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.325980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.325980 (E_RNA) where: Base-Base interactions energy: -476.510 where: short stacking energy: -207.140 Base-Backbone interact. energy: -0.391 local terms energy: -220.424997 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -65.412 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -613.076781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.076781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.076781 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.607 local terms energy: -204.880416 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -571.032426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.032426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032426 (E_RNA) where: Base-Base interactions energy: -347.258 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.433 local terms energy: -223.341854 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -50.208 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -413.628954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.628954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.628954 (E_RNA) where: Base-Base interactions energy: -234.205 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.512 local terms energy: -178.912063 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -345.481224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.481224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.481224 (E_RNA) where: Base-Base interactions energy: -176.147 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.929 local terms energy: -168.405104 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -19.036 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: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -255.610947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.610947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.610947 (E_RNA) where: Base-Base interactions energy: -117.788 where: short stacking energy: -68.585 Base-Backbone interact. energy: -1.697 local terms energy: -136.125857 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: 4.864 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: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -194.650410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.650410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.650410 (E_RNA) where: Base-Base interactions energy: -79.711 where: short stacking energy: -65.518 Base-Backbone interact. energy: -1.244 local terms energy: -113.695446 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.187 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -183.812700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.812700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.812700 (E_RNA) where: Base-Base interactions energy: -60.151 where: short stacking energy: -37.798 Base-Backbone interact. energy: 0.220 local terms energy: -123.881622 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: 9.520 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -717.008622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.008622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.008622 (E_RNA) where: Base-Base interactions energy: -464.714 where: short stacking energy: -212.409 Base-Backbone interact. energy: -0.441 local terms energy: -251.853943 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -73.973 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -704.742251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.742251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.742251 (E_RNA) where: Base-Base interactions energy: -451.375 where: short stacking energy: -203.400 Base-Backbone interact. energy: -1.457 local terms energy: -251.909840 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -71.930 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: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -645.659446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.659446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.659446 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -181.282 Base-Backbone interact. energy: -0.300 local terms energy: -233.488878 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -60.460 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -629.587866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.587866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.587866 (E_RNA) where: Base-Base interactions energy: -390.174 where: short stacking energy: -185.880 Base-Backbone interact. energy: -0.633 local terms energy: -238.780434 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -65.663 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: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -585.638378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.638378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.638378 (E_RNA) where: Base-Base interactions energy: -372.681 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.324 local terms energy: -212.633312 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -51.634 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -405.397179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.397179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.397179 (E_RNA) where: Base-Base interactions energy: -234.933 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.362 local terms energy: -170.101915 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -34.030 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -353.516867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.516867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.516867 (E_RNA) where: Base-Base interactions energy: -188.931 where: short stacking energy: -87.495 Base-Backbone interact. energy: -2.207 local terms energy: -162.379265 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -14.499 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -271.398533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.398533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.398533 (E_RNA) where: Base-Base interactions energy: -134.148 where: short stacking energy: -62.055 Base-Backbone interact. energy: -1.566 local terms energy: -135.684916 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: 5.581 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -200.543118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.543118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.543118 (E_RNA) where: Base-Base interactions energy: -58.578 where: short stacking energy: -54.582 Base-Backbone interact. energy: 1.303 local terms energy: -143.268319 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -3.057 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -181.714372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.714372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.714372 (E_RNA) where: Base-Base interactions energy: -72.979 where: short stacking energy: -58.028 Base-Backbone interact. energy: -1.032 local terms energy: -107.703420 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: 3.000 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -738.530025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.530025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.530025 (E_RNA) where: Base-Base interactions energy: -478.651 where: short stacking energy: -211.135 Base-Backbone interact. energy: 1.453 local terms energy: -261.331895 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -75.131 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: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -694.663007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.663007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.663007 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -215.662 Base-Backbone interact. energy: -0.078 local terms energy: -241.915438 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -35.206 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: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -640.562942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.562942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.562942 (E_RNA) where: Base-Base interactions energy: -396.023 where: short stacking energy: -202.803 Base-Backbone interact. energy: 0.643 local terms energy: -245.182739 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -68.127 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -616.347794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.347794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.347794 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.736 local terms energy: -224.456891 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -58.084 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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -586.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036328 (E_RNA) where: Base-Base interactions energy: -383.188 where: short stacking energy: -171.154 Base-Backbone interact. energy: 3.274 local terms energy: -206.122235 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -25.155 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: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -358.950552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.950552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.950552 (E_RNA) where: Base-Base interactions energy: -185.684 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.447 local terms energy: -172.820033 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -18.044 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -309.290575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.290575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.290575 (E_RNA) where: Base-Base interactions energy: -151.277 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.618 local terms energy: -157.395645 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -11.033 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -250.477766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.477766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.477766 (E_RNA) where: Base-Base interactions energy: -106.636 where: short stacking energy: -68.072 Base-Backbone interact. energy: 1.538 local terms energy: -145.379819 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: 0.239 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -212.060888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.060888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.060888 (E_RNA) where: Base-Base interactions energy: -97.760 where: short stacking energy: -55.552 Base-Backbone interact. energy: -0.947 local terms energy: -113.354658 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -15.878 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -181.620679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.620679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.620679 (E_RNA) where: Base-Base interactions energy: -41.176 where: short stacking energy: -27.811 Base-Backbone interact. energy: 0.790 local terms energy: -141.234920 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: 6.679 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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -743.331260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.331260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.331260 (E_RNA) where: Base-Base interactions energy: -503.822 where: short stacking energy: -214.037 Base-Backbone interact. energy: 0.349 local terms energy: -239.857933 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -71.865 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: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -682.467934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.467934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.467934 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -202.882 Base-Backbone interact. energy: 0.827 local terms energy: -239.578094 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -61.750 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -609.139880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.139880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139880 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -174.883 Base-Backbone interact. energy: 1.432 local terms energy: -226.915760 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -57.614 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -605.216220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.216220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.216220 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -179.969 Base-Backbone interact. energy: -1.027 local terms energy: -202.127921 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -52.293 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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -557.071520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.071520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.071520 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.225 local terms energy: -200.474049 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -51.054 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: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -362.482829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.482829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.482829 (E_RNA) where: Base-Base interactions energy: -191.117 where: short stacking energy: -90.612 Base-Backbone interact. energy: -2.122 local terms energy: -169.243841 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -23.157 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -303.779918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.779918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.779918 (E_RNA) where: Base-Base interactions energy: -158.224 where: short stacking energy: -69.019 Base-Backbone interact. energy: 1.585 local terms energy: -147.141475 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -6.008 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -221.334023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.334023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.334023 (E_RNA) where: Base-Base interactions energy: -83.694 where: short stacking energy: -53.105 Base-Backbone interact. energy: -1.201 local terms energy: -136.439092 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: 8.739 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -235.273258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.273258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.273258 (E_RNA) where: Base-Base interactions energy: -95.513 where: short stacking energy: -48.948 Base-Backbone interact. energy: -0.974 local terms energy: -138.785984 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -0.823 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: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -180.138250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.138250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.138250 (E_RNA) where: Base-Base interactions energy: -58.262 where: short stacking energy: -47.055 Base-Backbone interact. energy: 1.366 local terms energy: -123.242030 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -1.674 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -741.733978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.733978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.733978 (E_RNA) where: Base-Base interactions energy: -503.407 where: short stacking energy: -219.681 Base-Backbone interact. energy: -0.454 local terms energy: -237.872417 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -72.671 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -685.964735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.964735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.964735 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -192.875 Base-Backbone interact. energy: -2.946 local terms energy: -239.575208 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -62.434 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: 366 Temperature: 1.000000 Total energy: -640.279285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.279285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.279285 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -188.847 Base-Backbone interact. energy: 0.170 local terms energy: -234.681627 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -64.654 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -603.556263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.556263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556263 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -183.973 Base-Backbone interact. energy: -0.515 local terms energy: -222.685619 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -54.295 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: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -564.286549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.286549 (E_RNA) where: Base-Base interactions energy: -362.518 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.988 local terms energy: -200.779752 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -47.145 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -355.835003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.835003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.835003 (E_RNA) where: Base-Base interactions energy: -199.369 where: short stacking energy: -100.937 Base-Backbone interact. energy: 0.574 local terms energy: -157.039616 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -24.848 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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -253.373775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.373775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.373775 (E_RNA) where: Base-Base interactions energy: -102.409 where: short stacking energy: -67.310 Base-Backbone interact. energy: -0.639 local terms energy: -150.325061 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -13.343 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -270.611975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.611975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.611975 (E_RNA) where: Base-Base interactions energy: -122.760 where: short stacking energy: -67.513 Base-Backbone interact. energy: 1.110 local terms energy: -148.962525 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -199.588875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.588875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.588875 (E_RNA) where: Base-Base interactions energy: -76.150 where: short stacking energy: -37.475 Base-Backbone interact. energy: -0.223 local terms energy: -123.215966 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -5.608 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -187.617029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.617029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.617029 (E_RNA) where: Base-Base interactions energy: -58.730 where: short stacking energy: -41.344 Base-Backbone interact. energy: 0.292 local terms energy: -129.178257 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: 11.658 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -746.327489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.327489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.327489 (E_RNA) where: Base-Base interactions energy: -492.491 where: short stacking energy: -213.845 Base-Backbone interact. energy: -0.336 local terms energy: -253.500707 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -73.566 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -693.786010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.786010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.786010 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -198.508 Base-Backbone interact. energy: 2.471 local terms energy: -246.301524 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -68.150 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -642.145868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.145868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.145868 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -197.449 Base-Backbone interact. energy: -1.987 local terms energy: -220.084927 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -66.033 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -608.030781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.030781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.030781 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -156.938 Base-Backbone interact. energy: 1.561 local terms energy: -233.405506 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -57.191 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: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -601.559280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.559280 (E_RNA) where: Base-Base interactions energy: -405.267 where: short stacking energy: -184.631 Base-Backbone interact. energy: -0.175 local terms energy: -196.116494 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -61.465 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: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -357.993494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.993494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.993494 (E_RNA) where: Base-Base interactions energy: -195.068 where: short stacking energy: -93.456 Base-Backbone interact. energy: -1.000 local terms energy: -161.924719 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -14.216 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -238.426465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.426465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.426465 (E_RNA) where: Base-Base interactions energy: -95.433 where: short stacking energy: -73.987 Base-Backbone interact. energy: -0.096 local terms energy: -142.897072 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -15.739 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -278.426154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.426154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.426154 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -64.661 Base-Backbone interact. energy: -1.165 local terms energy: -137.857137 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: 3.769 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -220.220510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.220510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.220510 (E_RNA) where: Base-Base interactions energy: -81.656 where: short stacking energy: -53.091 Base-Backbone interact. energy: -1.086 local terms energy: -137.478343 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: 1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -185.001810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.001810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.001810 (E_RNA) where: Base-Base interactions energy: -49.866 where: short stacking energy: -34.607 Base-Backbone interact. energy: -0.768 local terms energy: -134.368299 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: 5.459 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -727.896032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.896032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.896032 (E_RNA) where: Base-Base interactions energy: -479.342 where: short stacking energy: -226.187 Base-Backbone interact. energy: -0.347 local terms energy: -248.207700 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -72.100 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -700.679738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.679738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.679738 (E_RNA) where: Base-Base interactions energy: -462.409 where: short stacking energy: -203.535 Base-Backbone interact. energy: 0.421 local terms energy: -238.692004 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -69.229 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: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -599.286051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.286051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286051 (E_RNA) where: Base-Base interactions energy: -378.283 where: short stacking energy: -175.401 Base-Backbone interact. energy: 2.506 local terms energy: -223.509007 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -56.287 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -607.598766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.598766 (E_RNA) where: Base-Base interactions energy: -372.551 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.228 local terms energy: -234.820451 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -60.074 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: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -607.239229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.239229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.239229 (E_RNA) where: Base-Base interactions energy: -391.344 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.888 local terms energy: -215.007704 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -56.827 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -365.590189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.590189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.590189 (E_RNA) where: Base-Base interactions energy: -196.906 where: short stacking energy: -102.509 Base-Backbone interact. energy: 0.149 local terms energy: -168.833093 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -293.695180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.695180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.695180 (E_RNA) where: Base-Base interactions energy: -132.855 where: short stacking energy: -84.045 Base-Backbone interact. energy: -0.759 local terms energy: -160.081293 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -17.236 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -230.970624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.970624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.970624 (E_RNA) where: Base-Base interactions energy: -92.824 where: short stacking energy: -56.625 Base-Backbone interact. energy: -1.290 local terms energy: -136.856585 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: 0.703 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: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -202.157804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.157804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.157804 (E_RNA) where: Base-Base interactions energy: -71.111 where: short stacking energy: -61.321 Base-Backbone interact. energy: 0.317 local terms energy: -131.364063 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: 1.983 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -191.990050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.990050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.990050 (E_RNA) where: Base-Base interactions energy: -39.792 where: short stacking energy: -38.333 Base-Backbone interact. energy: 1.238 local terms energy: -153.435716 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -734.242447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.242447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.242447 (E_RNA) where: Base-Base interactions energy: -485.261 where: short stacking energy: -212.746 Base-Backbone interact. energy: -0.643 local terms energy: -248.338579 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -72.154 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -713.424574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.424574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.424574 (E_RNA) where: Base-Base interactions energy: -469.806 where: short stacking energy: -208.028 Base-Backbone interact. energy: 0.022 local terms energy: -243.641221 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -73.406 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -649.132556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.132556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.132556 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -188.749 Base-Backbone interact. energy: -0.115 local terms energy: -234.996037 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -59.301 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -619.152602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.152602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.152602 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -173.225 Base-Backbone interact. energy: 0.201 local terms energy: -222.719334 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -588.122160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122160 (E_RNA) where: Base-Base interactions energy: -366.786 where: short stacking energy: -152.276 Base-Backbone interact. energy: 0.668 local terms energy: -222.004025 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -51.137 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -355.122593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.122593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.122593 (E_RNA) where: Base-Base interactions energy: -189.736 where: short stacking energy: -110.419 Base-Backbone interact. energy: 1.220 local terms energy: -166.606718 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -18.189 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -357.101290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.101290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.101290 (E_RNA) where: Base-Base interactions energy: -195.781 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.590 local terms energy: -160.730105 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -15.604 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -216.399544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.399544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.399544 (E_RNA) where: Base-Base interactions energy: -73.987 where: short stacking energy: -67.499 Base-Backbone interact. energy: -0.804 local terms energy: -141.608730 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -1.048 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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -215.018045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.018045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.018045 (E_RNA) where: Base-Base interactions energy: -85.997 where: short stacking energy: -65.242 Base-Backbone interact. energy: -0.572 local terms energy: -128.449500 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -8.581 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: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -190.254400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.254400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.254400 (E_RNA) where: Base-Base interactions energy: -55.786 where: short stacking energy: -54.390 Base-Backbone interact. energy: -0.582 local terms energy: -133.886006 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: 4.623 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -735.299386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.299386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.299386 (E_RNA) where: Base-Base interactions energy: -479.413 where: short stacking energy: -205.551 Base-Backbone interact. energy: -1.822 local terms energy: -254.064605 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -68.433 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -705.444318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.444318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.444318 (E_RNA) where: Base-Base interactions energy: -465.579 where: short stacking energy: -204.667 Base-Backbone interact. energy: -0.436 local terms energy: -239.429253 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -68.820 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -623.741475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.741475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.741475 (E_RNA) where: Base-Base interactions energy: -402.995 where: short stacking energy: -196.060 Base-Backbone interact. energy: -0.393 local terms energy: -220.353858 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -61.493 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -612.979215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.979215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.979215 (E_RNA) where: Base-Base interactions energy: -389.750 where: short stacking energy: -179.886 Base-Backbone interact. energy: -0.981 local terms energy: -222.248098 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -61.907 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: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -579.376277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376277 (E_RNA) where: Base-Base interactions energy: -364.735 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.595 local terms energy: -214.046590 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -45.471 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -388.435218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.435218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.435218 (E_RNA) where: Base-Base interactions energy: -228.619 where: short stacking energy: -101.996 Base-Backbone interact. energy: -0.488 local terms energy: -159.328348 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -15.661 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -344.935940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.935940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.935940 (E_RNA) where: Base-Base interactions energy: -194.940 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.936 local terms energy: -149.060157 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -12.142 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -203.386377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.386377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.386377 (E_RNA) where: Base-Base interactions energy: -64.809 where: short stacking energy: -53.779 Base-Backbone interact. energy: 0.884 local terms energy: -139.460901 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: 1.384 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -200.728910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.728910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.728910 (E_RNA) where: Base-Base interactions energy: -66.267 where: short stacking energy: -37.329 Base-Backbone interact. energy: -0.162 local terms energy: -134.299647 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: 12.365 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: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -192.804835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.804835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.804835 (E_RNA) where: Base-Base interactions energy: -55.631 where: short stacking energy: -43.230 Base-Backbone interact. energy: -2.946 local terms energy: -134.227508 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -29.267 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -754.335932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.335932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.335932 (E_RNA) where: Base-Base interactions energy: -516.129 where: short stacking energy: -216.248 Base-Backbone interact. energy: -1.390 local terms energy: -236.816301 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -68.989 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -714.955139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.955139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.955139 (E_RNA) where: Base-Base interactions energy: -473.972 where: short stacking energy: -211.745 Base-Backbone interact. energy: -0.892 local terms energy: -240.091395 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -76.691 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: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -663.260231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.260231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.260231 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -200.180 Base-Backbone interact. energy: -0.316 local terms energy: -249.837246 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -67.202 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: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -601.777042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777042 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.743 local terms energy: -198.583850 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -56.192 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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -582.602732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.602732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.602732 (E_RNA) where: Base-Base interactions energy: -376.608 where: short stacking energy: -167.654 Base-Backbone interact. energy: -1.429 local terms energy: -204.565346 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -61.400 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -370.536465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.536465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.536465 (E_RNA) where: Base-Base interactions energy: -216.030 where: short stacking energy: -96.911 Base-Backbone interact. energy: -2.594 local terms energy: -151.912099 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -16.870 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -354.737645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.737645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.737645 (E_RNA) where: Base-Base interactions energy: -185.782 where: short stacking energy: -99.389 Base-Backbone interact. energy: -2.102 local terms energy: -166.852956 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -13.725 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: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -233.084525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.084525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.084525 (E_RNA) where: Base-Base interactions energy: -82.602 where: short stacking energy: -70.046 Base-Backbone interact. energy: -0.590 local terms energy: -149.892602 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -19.255 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -203.778942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.778942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.778942 (E_RNA) where: Base-Base interactions energy: -72.721 where: short stacking energy: -49.288 Base-Backbone interact. energy: 0.174 local terms energy: -131.231639 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -7.195 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -182.259879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.259879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.259879 (E_RNA) where: Base-Base interactions energy: -65.057 where: short stacking energy: -55.930 Base-Backbone interact. energy: 1.287 local terms energy: -118.489544 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: 4.536 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -742.919616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.919616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.919616 (E_RNA) where: Base-Base interactions energy: -504.702 where: short stacking energy: -210.862 Base-Backbone interact. energy: -1.985 local terms energy: -236.232358 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -63.410 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -694.811144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.811144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.811144 (E_RNA) where: Base-Base interactions energy: -457.124 where: short stacking energy: -181.578 Base-Backbone interact. energy: -0.919 local terms energy: -236.768525 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -68.688 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: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -618.672538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.672538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.672538 (E_RNA) where: Base-Base interactions energy: -391.513 where: short stacking energy: -183.091 Base-Backbone interact. energy: -1.160 local terms energy: -225.999584 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -55.876 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: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -633.287192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.287192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.287192 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -167.865 Base-Backbone interact. energy: -1.280 local terms energy: -222.504969 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -62.739 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -562.895634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.895634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895634 (E_RNA) where: Base-Base interactions energy: -346.856 where: short stacking energy: -141.314 Base-Backbone interact. energy: 1.258 local terms energy: -217.297440 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -56.099 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: 372 Temperature: 1.150000 Total energy: -379.188410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.188410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.188410 (E_RNA) where: Base-Base interactions energy: -199.324 where: short stacking energy: -112.246 Base-Backbone interact. energy: -0.541 local terms energy: -179.323215 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -318.657698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.657698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.657698 (E_RNA) where: Base-Base interactions energy: -172.442 where: short stacking energy: -89.387 Base-Backbone interact. energy: 0.405 local terms energy: -146.620415 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -7.079 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -220.110797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.110797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.110797 (E_RNA) where: Base-Base interactions energy: -83.312 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.232 local terms energy: -136.566041 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -7.951 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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -179.553709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.553709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.553709 (E_RNA) where: Base-Base interactions energy: -58.758 where: short stacking energy: -52.333 Base-Backbone interact. energy: -2.255 local terms energy: -118.540367 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: 4.559 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -175.638633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.638633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.638633 (E_RNA) where: Base-Base interactions energy: -52.377 where: short stacking energy: -39.080 Base-Backbone interact. energy: -0.547 local terms energy: -122.713972 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: 7.545 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -731.745857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.745857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.745857 (E_RNA) where: Base-Base interactions energy: -500.002 where: short stacking energy: -205.303 Base-Backbone interact. energy: 0.155 local terms energy: -231.899496 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -72.707 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -714.544095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.544095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.544095 (E_RNA) where: Base-Base interactions energy: -467.881 where: short stacking energy: -212.510 Base-Backbone interact. energy: -0.528 local terms energy: -246.135052 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -73.262 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -642.588348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.588348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.588348 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -196.176 Base-Backbone interact. energy: -0.035 local terms energy: -231.433121 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -69.050 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -631.618435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.618435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.618435 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.925 local terms energy: -218.063241 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -36.599 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -576.427941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.427941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427941 (E_RNA) where: Base-Base interactions energy: -368.962 where: short stacking energy: -175.703 Base-Backbone interact. energy: 1.474 local terms energy: -208.940253 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -55.783 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -331.701749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.701749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.701749 (E_RNA) where: Base-Base interactions energy: -161.480 where: short stacking energy: -89.292 Base-Backbone interact. energy: -1.907 local terms energy: -168.315082 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -22.167 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -373.264019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.264019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.264019 (E_RNA) where: Base-Base interactions energy: -209.023 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.711 local terms energy: -163.530393 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -251.229463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.229463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.229463 (E_RNA) where: Base-Base interactions energy: -98.233 where: short stacking energy: -75.632 Base-Backbone interact. energy: 0.820 local terms energy: -153.815745 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -16.553 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -192.872993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.872993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.872993 (E_RNA) where: Base-Base interactions energy: -58.279 where: short stacking energy: -40.209 Base-Backbone interact. energy: 1.418 local terms energy: -136.012104 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: 6.431 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: 373 Temperature: 1.350000 Total energy: -184.019274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.019274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.019274 (E_RNA) where: Base-Base interactions energy: -78.111 where: short stacking energy: -50.249 Base-Backbone interact. energy: -0.395 local terms energy: -105.513335 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: 7.092 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -730.972186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.972186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.972186 (E_RNA) where: Base-Base interactions energy: -478.969 where: short stacking energy: -212.835 Base-Backbone interact. energy: -0.441 local terms energy: -251.562558 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -72.752 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -715.035185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.035185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.035185 (E_RNA) where: Base-Base interactions energy: -467.828 where: short stacking energy: -216.672 Base-Backbone interact. energy: -0.518 local terms energy: -246.689422 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -78.028 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: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -646.501652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.501652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.501652 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -185.178 Base-Backbone interact. energy: -0.445 local terms energy: -230.524337 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -28.279 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -603.102222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.102222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102222 (E_RNA) where: Base-Base interactions energy: -397.528 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.509 local terms energy: -205.065720 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -49.951 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: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -588.142296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.142296 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -162.029 Base-Backbone interact. energy: 0.130 local terms energy: -216.809484 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -55.722 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -365.319703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.319703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.319703 (E_RNA) where: Base-Base interactions energy: -200.893 where: short stacking energy: -109.124 Base-Backbone interact. energy: 0.253 local terms energy: -164.679338 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -17.438 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -343.028627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.028627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.028627 (E_RNA) where: Base-Base interactions energy: -166.672 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.505 local terms energy: -175.850935 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -22.747 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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -204.283252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.283252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.283252 (E_RNA) where: Base-Base interactions energy: -66.586 where: short stacking energy: -56.259 Base-Backbone interact. energy: 0.288 local terms energy: -137.985743 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: 1.689 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: 374 Temperature: 1.300000 Total energy: -188.328679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.328679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.328679 (E_RNA) where: Base-Base interactions energy: -61.683 where: short stacking energy: -52.018 Base-Backbone interact. energy: 0.403 local terms energy: -127.049151 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: 8.668 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -173.938932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.938932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.938932 (E_RNA) where: Base-Base interactions energy: -55.019 where: short stacking energy: -47.216 Base-Backbone interact. energy: -0.559 local terms energy: -118.360384 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.601 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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -725.021795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.021795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.021795 (E_RNA) where: Base-Base interactions energy: -479.992 where: short stacking energy: -222.267 Base-Backbone interact. energy: -0.882 local terms energy: -244.147692 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -71.520 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: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -719.078332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.078332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.078332 (E_RNA) where: Base-Base interactions energy: -490.332 where: short stacking energy: -213.963 Base-Backbone interact. energy: -0.833 local terms energy: -227.913863 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -658.918945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.918945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.918945 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -188.029 Base-Backbone interact. energy: 0.185 local terms energy: -227.614100 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -59.996 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -632.469007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.469007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.469007 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.658 local terms energy: -215.541610 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -57.178 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: 375 Temperature: 1.100000 Total energy: -588.534349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.534349 (E_RNA) where: Base-Base interactions energy: -370.540 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.218 local terms energy: -217.776412 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -60.930 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -369.558117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.558117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.558117 (E_RNA) where: Base-Base interactions energy: -208.993 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.476 local terms energy: -160.089078 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -31.235 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -316.976369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.976369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.976369 (E_RNA) where: Base-Base interactions energy: -179.016 where: short stacking energy: -77.693 Base-Backbone interact. energy: 0.383 local terms energy: -138.344121 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -14.657 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -226.470348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.470348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.470348 (E_RNA) where: Base-Base interactions energy: -81.862 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.866 local terms energy: -143.743224 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: 0.490 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -187.948150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.948150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.948150 (E_RNA) where: Base-Base interactions energy: -65.945 where: short stacking energy: -45.128 Base-Backbone interact. energy: -0.258 local terms energy: -121.744924 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: 1.400 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: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -231.383583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.383583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.383583 (E_RNA) where: Base-Base interactions energy: -103.413 where: short stacking energy: -58.673 Base-Backbone interact. energy: -0.259 local terms energy: -127.711441 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: 5.225 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -740.156092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.156092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.156092 (E_RNA) where: Base-Base interactions energy: -494.698 where: short stacking energy: -215.213 Base-Backbone interact. energy: 0.200 local terms energy: -245.658301 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -78.082 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -727.420764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.420764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.420764 (E_RNA) where: Base-Base interactions energy: -493.251 where: short stacking energy: -207.713 Base-Backbone interact. energy: -0.237 local terms energy: -233.931931 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -67.412 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -627.742742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.742742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.742742 (E_RNA) where: Base-Base interactions energy: -390.975 where: short stacking energy: -174.801 Base-Backbone interact. energy: -1.252 local terms energy: -235.515570 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -59.277 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: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -635.267505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.267505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.267505 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -191.128 Base-Backbone interact. energy: -0.831 local terms energy: -212.633611 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -57.391 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -574.262940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.262940 (E_RNA) where: Base-Base interactions energy: -362.171 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.248 local terms energy: -211.844102 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -55.525 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -368.234867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.234867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.234867 (E_RNA) where: Base-Base interactions energy: -195.990 where: short stacking energy: -100.117 Base-Backbone interact. energy: 0.944 local terms energy: -173.188596 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -26.629 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -304.300315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.300315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.300315 (E_RNA) where: Base-Base interactions energy: -156.474 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.581 local terms energy: -147.245154 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -5.343 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -223.684143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.684143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.684143 (E_RNA) where: Base-Base interactions energy: -92.344 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.565 local terms energy: -130.774665 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: 0.519 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -231.257314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.257314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.257314 (E_RNA) where: Base-Base interactions energy: -106.299 where: short stacking energy: -50.577 Base-Backbone interact. energy: -1.282 local terms energy: -123.676047 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: 4.465 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: 376 Temperature: 1.350000 Total energy: -196.411601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.411601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.411601 (E_RNA) where: Base-Base interactions energy: -66.500 where: short stacking energy: -51.219 Base-Backbone interact. energy: -0.657 local terms energy: -129.254439 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: 4.341 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -749.687409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.687409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.687409 (E_RNA) where: Base-Base interactions energy: -493.956 where: short stacking energy: -225.217 Base-Backbone interact. energy: -0.689 local terms energy: -255.041987 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -75.606 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -701.737482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.737482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.737482 (E_RNA) where: Base-Base interactions energy: -455.753 where: short stacking energy: -210.334 Base-Backbone interact. energy: 0.944 local terms energy: -246.928768 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -72.838 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -642.792020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.792020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.792020 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -189.518 Base-Backbone interact. energy: -0.682 local terms energy: -223.229516 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -63.344 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -606.525400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.525400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525400 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -182.093 Base-Backbone interact. energy: -0.371 local terms energy: -216.186842 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -58.607 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -589.255641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.255641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255641 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.191 local terms energy: -230.494190 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -62.526 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: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -375.936174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.936174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.936174 (E_RNA) where: Base-Base interactions energy: -199.947 where: short stacking energy: -115.816 Base-Backbone interact. energy: -1.782 local terms energy: -174.207416 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -23.467 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -295.302869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.302869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.302869 (E_RNA) where: Base-Base interactions energy: -148.700 where: short stacking energy: -77.621 Base-Backbone interact. energy: -2.632 local terms energy: -143.970705 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -10.174 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: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -248.681456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.681456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.681456 (E_RNA) where: Base-Base interactions energy: -120.682 where: short stacking energy: -63.054 Base-Backbone interact. energy: -0.398 local terms energy: -127.601324 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -209.539988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.539988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.539988 (E_RNA) where: Base-Base interactions energy: -82.710 where: short stacking energy: -54.799 Base-Backbone interact. energy: 0.880 local terms energy: -127.710424 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.217 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -183.209586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.209586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.209586 (E_RNA) where: Base-Base interactions energy: -55.379 where: short stacking energy: -49.121 Base-Backbone interact. energy: -1.241 local terms energy: -126.589712 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -3.836 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -719.656963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.656963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.656963 (E_RNA) where: Base-Base interactions energy: -465.291 where: short stacking energy: -207.124 Base-Backbone interact. energy: -0.545 local terms energy: -253.821607 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -72.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -738.157375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.157375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.157375 (E_RNA) where: Base-Base interactions energy: -492.687 where: short stacking energy: -209.373 Base-Backbone interact. energy: -0.620 local terms energy: -244.849784 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -70.822 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -611.542665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.542665 (E_RNA) where: Base-Base interactions energy: -398.473 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.397 local terms energy: -212.673367 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -53.648 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -655.757030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.757030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.757030 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -192.893 Base-Backbone interact. energy: -2.461 local terms energy: -227.756282 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -67.906 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -576.719520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.719520 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.316 local terms energy: -217.278602 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -58.076 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: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -378.809366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.809366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.809366 (E_RNA) where: Base-Base interactions energy: -209.617 where: short stacking energy: -114.605 Base-Backbone interact. energy: -1.296 local terms energy: -167.896491 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -27.351 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -311.061571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.061571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.061571 (E_RNA) where: Base-Base interactions energy: -160.361 where: short stacking energy: -93.153 Base-Backbone interact. energy: -1.322 local terms energy: -149.378310 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -7.665 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -298.006367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.006367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.006367 (E_RNA) where: Base-Base interactions energy: -148.047 where: short stacking energy: -70.403 Base-Backbone interact. energy: 0.488 local terms energy: -150.447368 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -24.866 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -216.949993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.949993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.949993 (E_RNA) where: Base-Base interactions energy: -92.437 where: short stacking energy: -60.963 Base-Backbone interact. energy: 0.904 local terms energy: -125.416874 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -11.569 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -199.851438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.851438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.851438 (E_RNA) where: Base-Base interactions energy: -49.336 where: short stacking energy: -47.111 Base-Backbone interact. energy: 2.873 local terms energy: -153.388047 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: 2.947 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -729.247714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.247714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.247714 (E_RNA) where: Base-Base interactions energy: -480.757 where: short stacking energy: -215.684 Base-Backbone interact. energy: -0.685 local terms energy: -247.805861 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -74.271 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -730.994706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.994706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.994706 (E_RNA) where: Base-Base interactions energy: -484.934 where: short stacking energy: -207.933 Base-Backbone interact. energy: 0.736 local terms energy: -246.796054 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -74.693 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -637.485226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.485226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.485226 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.102 local terms energy: -225.406047 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -56.669 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -659.498254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.498254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.498254 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -192.832 Base-Backbone interact. energy: 0.378 local terms energy: -228.803909 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -65.797 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -583.785728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785728 (E_RNA) where: Base-Base interactions energy: -378.429 where: short stacking energy: -188.509 Base-Backbone interact. energy: -0.333 local terms energy: -205.023946 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -45.213 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -371.089751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.089751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.089751 (E_RNA) where: Base-Base interactions energy: -190.298 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.477 local terms energy: -180.314777 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -29.247 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -280.417572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.417572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.417572 (E_RNA) where: Base-Base interactions energy: -122.718 where: short stacking energy: -73.404 Base-Backbone interact. energy: 0.037 local terms energy: -157.736261 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -274.395819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.395819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.395819 (E_RNA) where: Base-Base interactions energy: -119.426 where: short stacking energy: -70.691 Base-Backbone interact. energy: 1.288 local terms energy: -156.257524 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -9.756 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -201.027331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.027331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.027331 (E_RNA) where: Base-Base interactions energy: -79.924 where: short stacking energy: -50.585 Base-Backbone interact. energy: -1.824 local terms energy: -119.279976 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: 4.507 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -175.252442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.252442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.252442 (E_RNA) where: Base-Base interactions energy: -58.771 where: short stacking energy: -43.849 Base-Backbone interact. energy: -1.379 local terms energy: -115.102486 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: 0.785 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -730.216984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.216984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.216984 (E_RNA) where: Base-Base interactions energy: -491.841 where: short stacking energy: -207.870 Base-Backbone interact. energy: -1.051 local terms energy: -237.324279 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -73.704 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -719.791997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.791997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.791997 (E_RNA) where: Base-Base interactions energy: -477.286 where: short stacking energy: -203.210 Base-Backbone interact. energy: -0.240 local terms energy: -242.266114 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -71.717 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: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -674.703874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.703874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.703874 (E_RNA) where: Base-Base interactions energy: -441.684 where: short stacking energy: -176.195 Base-Backbone interact. energy: -0.704 local terms energy: -232.315933 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -59.360 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -625.628455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.628455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.628455 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.914 local terms energy: -208.200555 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -569.728550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.728550 (E_RNA) where: Base-Base interactions energy: -366.165 where: short stacking energy: -164.862 Base-Backbone interact. energy: 1.950 local terms energy: -205.514050 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -51.473 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -358.151871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.151871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.151871 (E_RNA) where: Base-Base interactions energy: -187.039 where: short stacking energy: -94.883 Base-Backbone interact. energy: -1.076 local terms energy: -170.036775 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -18.597 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -321.357418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.357418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.357418 (E_RNA) where: Base-Base interactions energy: -171.022 where: short stacking energy: -75.464 Base-Backbone interact. energy: 1.361 local terms energy: -151.696063 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -10.211 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: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -265.856301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.856301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.856301 (E_RNA) where: Base-Base interactions energy: -136.293 where: short stacking energy: -73.222 Base-Backbone interact. energy: -1.442 local terms energy: -128.121000 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -5.496 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: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -194.401646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.401646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.401646 (E_RNA) where: Base-Base interactions energy: -69.820 where: short stacking energy: -56.043 Base-Backbone interact. energy: -1.617 local terms energy: -122.964554 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -5.905 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: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -197.670974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.670974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.670974 (E_RNA) where: Base-Base interactions energy: -58.984 where: short stacking energy: -41.684 Base-Backbone interact. energy: 1.463 local terms energy: -140.149936 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: 2.984 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -724.577243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.577243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.577243 (E_RNA) where: Base-Base interactions energy: -493.829 where: short stacking energy: -206.767 Base-Backbone interact. energy: 0.946 local terms energy: -231.694057 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -23.865 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -720.002298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.002298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.002298 (E_RNA) where: Base-Base interactions energy: -473.154 where: short stacking energy: -225.422 Base-Backbone interact. energy: -1.424 local terms energy: -245.423704 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -70.673 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: 381 Temperature: 1.000000 Total energy: -673.577080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.577080 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -181.882 Base-Backbone interact. energy: -0.188 local terms energy: -237.637286 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -62.806 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: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -620.640479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.640479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.640479 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -180.579 Base-Backbone interact. energy: 1.160 local terms energy: -213.890663 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -62.225 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -581.106400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.106400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.106400 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.328 local terms energy: -214.124892 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -47.859 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -367.454504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.454504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.454504 (E_RNA) where: Base-Base interactions energy: -184.030 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.498 local terms energy: -182.926821 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -328.872279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.872279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.872279 (E_RNA) where: Base-Base interactions energy: -166.720 where: short stacking energy: -98.736 Base-Backbone interact. energy: -0.162 local terms energy: -161.990960 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -17.220 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -211.868746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.868746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.868746 (E_RNA) where: Base-Base interactions energy: -70.808 where: short stacking energy: -52.951 Base-Backbone interact. energy: 0.060 local terms energy: -141.120669 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: 2.338 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -268.132389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.132389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.132389 (E_RNA) where: Base-Base interactions energy: -124.741 where: short stacking energy: -79.916 Base-Backbone interact. energy: 0.358 local terms energy: -143.748542 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -8.753 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -193.803354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.803354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.803354 (E_RNA) where: Base-Base interactions energy: -84.131 where: short stacking energy: -58.946 Base-Backbone interact. energy: 2.556 local terms energy: -112.227983 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: 0.148 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -733.038900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.038900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.038900 (E_RNA) where: Base-Base interactions energy: -476.948 where: short stacking energy: -217.004 Base-Backbone interact. energy: -1.634 local terms energy: -254.457288 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -78.088 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -711.478103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.478103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.478103 (E_RNA) where: Base-Base interactions energy: -470.363 where: short stacking energy: -207.503 Base-Backbone interact. energy: -0.430 local terms energy: -240.685546 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -66.551 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -684.140047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.140047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.140047 (E_RNA) where: Base-Base interactions energy: -452.753 where: short stacking energy: -191.667 Base-Backbone interact. energy: -0.315 local terms energy: -231.072503 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -67.209 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: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -602.192620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192620 (E_RNA) where: Base-Base interactions energy: -376.930 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.432 local terms energy: -224.830195 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -47.458 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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -587.758497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758497 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.283 local terms energy: -205.736403 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -52.006 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -366.791169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.791169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.791169 (E_RNA) where: Base-Base interactions energy: -192.843 where: short stacking energy: -116.880 Base-Backbone interact. energy: 1.077 local terms energy: -175.025443 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -23.447 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -296.407306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.407306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.407306 (E_RNA) where: Base-Base interactions energy: -146.493 where: short stacking energy: -76.897 Base-Backbone interact. energy: -2.187 local terms energy: -147.727097 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -13.629 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -227.243886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.243886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.243886 (E_RNA) where: Base-Base interactions energy: -86.869 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.549 local terms energy: -139.826354 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -7.770 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -257.707580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.707580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.707580 (E_RNA) where: Base-Base interactions energy: -112.759 where: short stacking energy: -57.971 Base-Backbone interact. energy: 0.224 local terms energy: -145.172333 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: 0.793 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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -181.233558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.233558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.233558 (E_RNA) where: Base-Base interactions energy: -47.033 where: short stacking energy: -32.861 Base-Backbone interact. energy: -1.623 local terms energy: -132.577359 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -747.331002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.331002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.331002 (E_RNA) where: Base-Base interactions energy: -489.399 where: short stacking energy: -225.429 Base-Backbone interact. energy: 0.884 local terms energy: -258.816379 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -703.826225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.826225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.826225 (E_RNA) where: Base-Base interactions energy: -473.389 where: short stacking energy: -211.227 Base-Backbone interact. energy: -0.527 local terms energy: -229.910254 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -66.810 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -627.475323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.475323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.475323 (E_RNA) where: Base-Base interactions energy: -402.084 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.506 local terms energy: -224.885822 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -58.526 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -580.405849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405849 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -170.335 Base-Backbone interact. energy: 1.069 local terms energy: -219.064500 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -60.648 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: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -608.652663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.652663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.652663 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.782 local terms energy: -216.261069 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -63.618 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -312.278093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.278093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.278093 (E_RNA) where: Base-Base interactions energy: -149.947 where: short stacking energy: -91.949 Base-Backbone interact. energy: -0.315 local terms energy: -162.015120 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -14.250 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -311.422930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.422930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.422930 (E_RNA) where: Base-Base interactions energy: -144.194 where: short stacking energy: -85.383 Base-Backbone interact. energy: -0.139 local terms energy: -167.089827 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -16.785 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -285.166709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.166709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.166709 (E_RNA) where: Base-Base interactions energy: -156.439 where: short stacking energy: -82.300 Base-Backbone interact. energy: -0.706 local terms energy: -128.022043 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -13.192 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: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -199.513750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.513750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.513750 (E_RNA) where: Base-Base interactions energy: -61.712 where: short stacking energy: -52.998 Base-Backbone interact. energy: -0.490 local terms energy: -137.311475 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -0.869 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: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -206.178298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.178298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.178298 (E_RNA) where: Base-Base interactions energy: -75.380 where: short stacking energy: -51.223 Base-Backbone interact. energy: -1.458 local terms energy: -129.341061 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -3.302 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -765.164737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.164737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.164737 (E_RNA) where: Base-Base interactions energy: -499.441 where: short stacking energy: -212.620 Base-Backbone interact. energy: -0.325 local terms energy: -265.399094 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -73.999 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -730.110149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.110149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.110149 (E_RNA) where: Base-Base interactions energy: -479.110 where: short stacking energy: -216.775 Base-Backbone interact. energy: -0.178 local terms energy: -250.822325 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -656.013761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.013761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.013761 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -171.840 Base-Backbone interact. energy: 1.423 local terms energy: -234.989508 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -60.472 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: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -573.842201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.842201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842201 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.936 local terms energy: -206.236764 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -48.566 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -569.370074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370074 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.001 local terms energy: -199.265591 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -47.989 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -310.316729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.316729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.316729 (E_RNA) where: Base-Base interactions energy: -155.004 where: short stacking energy: -99.599 Base-Backbone interact. energy: -0.566 local terms energy: -154.746821 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -15.615 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -310.448007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.448007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.448007 (E_RNA) where: Base-Base interactions energy: -148.118 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.971 local terms energy: -161.359067 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -20.414 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: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -288.359952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.359952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.359952 (E_RNA) where: Base-Base interactions energy: -147.115 where: short stacking energy: -83.646 Base-Backbone interact. energy: 2.512 local terms energy: -143.757548 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -12.671 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -188.884893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.884893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.884893 (E_RNA) where: Base-Base interactions energy: -81.012 where: short stacking energy: -62.942 Base-Backbone interact. energy: -1.186 local terms energy: -106.686434 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: 1.560 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -186.903600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.903600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.903600 (E_RNA) where: Base-Base interactions energy: -60.444 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.990 local terms energy: -125.469512 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: 8.582 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -740.959189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.959189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.959189 (E_RNA) where: Base-Base interactions energy: -495.738 where: short stacking energy: -223.960 Base-Backbone interact. energy: -0.447 local terms energy: -244.773840 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -75.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -697.306099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.306099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.306099 (E_RNA) where: Base-Base interactions energy: -446.764 where: short stacking energy: -196.914 Base-Backbone interact. energy: -0.713 local terms energy: -249.829175 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -69.103 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: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -675.856866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.856866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.856866 (E_RNA) where: Base-Base interactions energy: -452.313 where: short stacking energy: -203.577 Base-Backbone interact. energy: -0.528 local terms energy: -223.016007 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -65.262 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -596.334571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334571 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.388 local terms energy: -211.108879 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -542.000764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.000764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000764 (E_RNA) where: Base-Base interactions energy: -335.699 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.393 local terms energy: -205.908542 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -30.284 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -325.527469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.527469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.527469 (E_RNA) where: Base-Base interactions energy: -170.580 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.854 local terms energy: -154.093326 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -4.098 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -304.901825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.901825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.901825 (E_RNA) where: Base-Base interactions energy: -144.268 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.197 local terms energy: -160.436968 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -15.355 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -283.552142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.552142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.552142 (E_RNA) where: Base-Base interactions energy: -137.993 where: short stacking energy: -64.107 Base-Backbone interact. energy: -0.671 local terms energy: -144.888517 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -2.080 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -182.601426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.601426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.601426 (E_RNA) where: Base-Base interactions energy: -51.086 where: short stacking energy: -41.316 Base-Backbone interact. energy: -1.244 local terms energy: -130.270649 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: 8.117 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: 385 Temperature: 1.350000 Total energy: -203.816637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.816637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.816637 (E_RNA) where: Base-Base interactions energy: -91.045 where: short stacking energy: -53.348 Base-Backbone interact. energy: -1.707 local terms energy: -111.064323 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: 19.454 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -711.735640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.735640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.735640 (E_RNA) where: Base-Base interactions energy: -472.482 where: short stacking energy: -209.802 Base-Backbone interact. energy: -0.676 local terms energy: -238.577435 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -71.431 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -728.382642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.382642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.382642 (E_RNA) where: Base-Base interactions energy: -477.843 where: short stacking energy: -201.903 Base-Backbone interact. energy: -0.953 local terms energy: -249.586127 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -76.742 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: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -651.777969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.777969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.777969 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -174.069 Base-Backbone interact. energy: 0.806 local terms energy: -229.666655 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -58.620 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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -620.074378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.074378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.074378 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -179.432 Base-Backbone interact. energy: -0.151 local terms energy: -218.728668 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -58.753 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -543.226534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.226534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.226534 (E_RNA) where: Base-Base interactions energy: -334.033 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.858 local terms energy: -208.335638 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -44.883 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -310.057852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.057852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.057852 (E_RNA) where: Base-Base interactions energy: -153.248 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.039 local terms energy: -156.771629 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -11.165 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -279.519374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.519374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.519374 (E_RNA) where: Base-Base interactions energy: -131.650 where: short stacking energy: -80.210 Base-Backbone interact. energy: -0.718 local terms energy: -147.151355 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -4.660 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -272.930061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.930061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.930061 (E_RNA) where: Base-Base interactions energy: -127.289 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.910 local terms energy: -144.730464 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -7.683 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -197.504852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.504852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.504852 (E_RNA) where: Base-Base interactions energy: -62.335 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.050 local terms energy: -135.119110 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: 5.497 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: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -177.033161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.033161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.033161 (E_RNA) where: Base-Base interactions energy: -73.097 where: short stacking energy: -50.343 Base-Backbone interact. energy: 0.782 local terms energy: -104.718236 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: 4.693 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -716.870622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.870622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.870622 (E_RNA) where: Base-Base interactions energy: -463.088 where: short stacking energy: -203.911 Base-Backbone interact. energy: 1.174 local terms energy: -254.957505 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -35.176 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -733.167422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.167422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.167422 (E_RNA) where: Base-Base interactions energy: -475.459 where: short stacking energy: -216.640 Base-Backbone interact. energy: -0.327 local terms energy: -257.381596 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -78.880 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -669.864525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.864525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.864525 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -192.909 Base-Backbone interact. energy: -0.264 local terms energy: -229.414011 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -63.229 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: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -633.679621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.679621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.679621 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.255 local terms energy: -231.109755 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -57.153 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -561.434737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434737 (E_RNA) where: Base-Base interactions energy: -346.995 where: short stacking energy: -167.962 Base-Backbone interact. energy: 1.164 local terms energy: -215.603444 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -52.222 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -315.160800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.160800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.160800 (E_RNA) where: Base-Base interactions energy: -161.677 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.359 local terms energy: -153.124251 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -20.114 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -269.241395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.241395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.241395 (E_RNA) where: Base-Base interactions energy: -128.643 where: short stacking energy: -76.229 Base-Backbone interact. energy: 0.125 local terms energy: -140.723120 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -2.425 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -201.573137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.573137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.573137 (E_RNA) where: Base-Base interactions energy: -73.290 where: short stacking energy: -65.479 Base-Backbone interact. energy: 0.552 local terms energy: -128.835067 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -2.663 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -254.570425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.570425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.570425 (E_RNA) where: Base-Base interactions energy: -109.582 where: short stacking energy: -48.995 Base-Backbone interact. energy: -3.424 local terms energy: -141.563587 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -4.126 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -212.285807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.285807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.285807 (E_RNA) where: Base-Base interactions energy: -66.135 where: short stacking energy: -54.706 Base-Backbone interact. energy: 3.498 local terms energy: -149.648221 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: 4.494 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -737.714072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.714072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.714072 (E_RNA) where: Base-Base interactions energy: -480.852 where: short stacking energy: -214.815 Base-Backbone interact. energy: 1.522 local terms energy: -258.384089 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -74.899 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -712.665440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.665440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.665440 (E_RNA) where: Base-Base interactions energy: -462.200 where: short stacking energy: -203.653 Base-Backbone interact. energy: -1.771 local terms energy: -248.694675 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -36.739 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -666.061577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.061577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.061577 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -191.674 Base-Backbone interact. energy: -0.528 local terms energy: -226.460093 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -32.778 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -620.951681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.951681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.951681 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.851 local terms energy: -217.941724 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -62.864 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: 388 Temperature: 1.100000 Total energy: -565.425555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.425555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.425555 (E_RNA) where: Base-Base interactions energy: -350.291 where: short stacking energy: -177.939 Base-Backbone interact. energy: -0.155 local terms energy: -214.979536 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -54.354 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: 388 Temperature: 1.150000 Total energy: -291.354498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.354498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.354498 (E_RNA) where: Base-Base interactions energy: -126.879 where: short stacking energy: -81.119 Base-Backbone interact. energy: -0.668 local terms energy: -163.807330 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -13.837 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -275.758992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.758992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.758992 (E_RNA) where: Base-Base interactions energy: -115.175 where: short stacking energy: -58.091 Base-Backbone interact. energy: -1.346 local terms energy: -159.237794 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -10.466 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -250.470850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.470850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.470850 (E_RNA) where: Base-Base interactions energy: -119.881 where: short stacking energy: -58.957 Base-Backbone interact. energy: -1.246 local terms energy: -129.343437 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: 3.932 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -266.462063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.462063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.462063 (E_RNA) where: Base-Base interactions energy: -131.189 where: short stacking energy: -72.609 Base-Backbone interact. energy: 1.041 local terms energy: -136.314251 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -7.584 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: 388 Temperature: 1.350000 Total energy: -182.402835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.402835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.402835 (E_RNA) where: Base-Base interactions energy: -50.504 where: short stacking energy: -47.660 Base-Backbone interact. energy: -0.782 local terms energy: -131.117132 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -0.958 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -726.336381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.336381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.336381 (E_RNA) where: Base-Base interactions energy: -466.306 where: short stacking energy: -212.311 Base-Backbone interact. energy: -1.650 local terms energy: -258.380816 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -77.704 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: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -672.832028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.832028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.832028 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -204.532 Base-Backbone interact. energy: -0.076 local terms energy: -232.663384 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -684.149685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.149685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.149685 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -205.301 Base-Backbone interact. energy: -1.727 local terms energy: -240.591980 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -69.233 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -627.263032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.263032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.263032 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -178.573 Base-Backbone interact. energy: -0.886 local terms energy: -224.302564 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -57.904 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: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -556.698114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.698114 (E_RNA) where: Base-Base interactions energy: -345.764 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.199 local terms energy: -210.735274 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -52.038 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -285.744091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.744091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.744091 (E_RNA) where: Base-Base interactions energy: -138.257 where: short stacking energy: -88.522 Base-Backbone interact. energy: 1.013 local terms energy: -148.499851 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -12.999 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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -289.026008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.026008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.026008 (E_RNA) where: Base-Base interactions energy: -140.496 where: short stacking energy: -71.449 Base-Backbone interact. energy: -0.185 local terms energy: -148.345105 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -11.130 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -251.993221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.993221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.993221 (E_RNA) where: Base-Base interactions energy: -122.509 where: short stacking energy: -66.422 Base-Backbone interact. energy: -1.046 local terms energy: -128.437980 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: 9.005 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -260.798083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.798083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.798083 (E_RNA) where: Base-Base interactions energy: -139.191 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.272 local terms energy: -121.335038 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: 3.709 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -178.193295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.193295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.193295 (E_RNA) where: Base-Base interactions energy: -39.741 where: short stacking energy: -39.683 Base-Backbone interact. energy: 0.547 local terms energy: -138.999070 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: 0.755 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -738.733439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.733439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.733439 (E_RNA) where: Base-Base interactions energy: -482.382 where: short stacking energy: -219.256 Base-Backbone interact. energy: -0.587 local terms energy: -255.764841 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -74.577 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: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -713.994503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.994503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.994503 (E_RNA) where: Base-Base interactions energy: -450.907 where: short stacking energy: -209.937 Base-Backbone interact. energy: -0.817 local terms energy: -262.270611 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -76.749 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -672.806592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.806592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.806592 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -196.137 Base-Backbone interact. energy: -0.658 local terms energy: -236.863783 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -65.939 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -616.814400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.814400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.814400 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.212 local terms energy: -214.856508 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -56.652 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -559.025360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025360 (E_RNA) where: Base-Base interactions energy: -344.664 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.572 local terms energy: -213.790124 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -49.974 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -320.911208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.911208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.911208 (E_RNA) where: Base-Base interactions energy: -166.475 where: short stacking energy: -101.280 Base-Backbone interact. energy: -1.165 local terms energy: -153.271142 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -13.306 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -272.636726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.636726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.636726 (E_RNA) where: Base-Base interactions energy: -130.244 where: short stacking energy: -71.746 Base-Backbone interact. energy: -1.951 local terms energy: -140.441969 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: 4.082 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -275.419490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.419490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.419490 (E_RNA) where: Base-Base interactions energy: -127.269 where: short stacking energy: -73.684 Base-Backbone interact. energy: 0.213 local terms energy: -148.363128 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -10.738 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -264.240512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.240512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.240512 (E_RNA) where: Base-Base interactions energy: -134.047 where: short stacking energy: -71.708 Base-Backbone interact. energy: 0.389 local terms energy: -130.582582 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.874 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -219.987422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.987422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.987422 (E_RNA) where: Base-Base interactions energy: -66.269 where: short stacking energy: -58.109 Base-Backbone interact. energy: -0.425 local terms energy: -153.293673 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -1.456 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -740.575415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.575415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.575415 (E_RNA) where: Base-Base interactions energy: -482.565 where: short stacking energy: -225.623 Base-Backbone interact. energy: -0.701 local terms energy: -257.309270 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -76.377 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: 391 Temperature: 0.950000 Total energy: -703.624495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.624495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.624495 (E_RNA) where: Base-Base interactions energy: -462.623 where: short stacking energy: -206.129 Base-Backbone interact. energy: -0.227 local terms energy: -240.773597 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -664.628147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.628147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.628147 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -195.212 Base-Backbone interact. energy: -0.423 local terms energy: -231.860036 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -64.818 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -612.667222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.667222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.667222 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.253 local terms energy: -220.183684 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -32.455 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -528.497020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.497020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.497020 (E_RNA) where: Base-Base interactions energy: -325.126 where: short stacking energy: -151.457 Base-Backbone interact. energy: 2.066 local terms energy: -205.436502 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -43.149 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -311.007569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.007569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.007569 (E_RNA) where: Base-Base interactions energy: -153.004 where: short stacking energy: -80.640 Base-Backbone interact. energy: 0.962 local terms energy: -158.965414 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -8.844 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -266.911753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.911753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911753 (E_RNA) where: Base-Base interactions energy: -128.933 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.790 local terms energy: -137.188756 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -28.828 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -274.365823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.365823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.365823 (E_RNA) where: Base-Base interactions energy: -140.895 where: short stacking energy: -70.449 Base-Backbone interact. energy: 1.147 local terms energy: -134.618048 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -18.981 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -206.855784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.855784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.855784 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -50.610 Base-Backbone interact. energy: -0.554 local terms energy: -142.924878 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: 3.532 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -179.901841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.901841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.901841 (E_RNA) where: Base-Base interactions energy: -48.786 where: short stacking energy: -29.026 Base-Backbone interact. energy: -0.713 local terms energy: -130.402914 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: 1.414 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: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -688.241183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.241183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.241183 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -200.111 Base-Backbone interact. energy: -1.536 local terms energy: -244.445707 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -69.543 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -711.259874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.259874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.259874 (E_RNA) where: Base-Base interactions energy: -467.063 where: short stacking energy: -213.161 Base-Backbone interact. energy: 0.185 local terms energy: -244.381784 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -72.250 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: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -676.947332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.947332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.947332 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -193.218 Base-Backbone interact. energy: 0.431 local terms energy: -238.370558 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -69.543 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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -634.320902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.320902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.320902 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -187.125 Base-Backbone interact. energy: 0.113 local terms energy: -223.757856 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -32.699 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -519.349787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.349787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.349787 (E_RNA) where: Base-Base interactions energy: -321.669 where: short stacking energy: -146.570 Base-Backbone interact. energy: 0.821 local terms energy: -198.501753 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -40.963 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -318.521179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.521179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.521179 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -89.661 Base-Backbone interact. energy: -1.992 local terms energy: -154.058096 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -11.706 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -296.822997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.822997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.822997 (E_RNA) where: Base-Base interactions energy: -141.420 where: short stacking energy: -75.592 Base-Backbone interact. energy: -2.283 local terms energy: -153.119624 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -7.814 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: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -250.723294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.723294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.723294 (E_RNA) where: Base-Base interactions energy: -106.933 where: short stacking energy: -69.330 Base-Backbone interact. energy: -0.294 local terms energy: -143.496243 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.788 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -210.081056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.081056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.081056 (E_RNA) where: Base-Base interactions energy: -89.662 where: short stacking energy: -58.213 Base-Backbone interact. energy: -1.133 local terms energy: -119.285918 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: 13.184 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: 392 Temperature: 1.350000 Total energy: -182.333958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.333958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.333958 (E_RNA) where: Base-Base interactions energy: -58.766 where: short stacking energy: -50.033 Base-Backbone interact. energy: 4.571 local terms energy: -128.139480 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: 0.701 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -689.540275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.540275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.540275 (E_RNA) where: Base-Base interactions energy: -446.912 where: short stacking energy: -202.490 Base-Backbone interact. energy: -0.277 local terms energy: -242.351186 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -66.018 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -711.696529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.696529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.696529 (E_RNA) where: Base-Base interactions energy: -471.804 where: short stacking energy: -221.394 Base-Backbone interact. energy: -0.290 local terms energy: -239.602785 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -75.426 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -663.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.911278 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -191.393 Base-Backbone interact. energy: -0.065 local terms energy: -227.763205 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -65.296 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -619.267292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.267292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.267292 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -167.287 Base-Backbone interact. energy: -1.119 local terms energy: -206.778549 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -25.836 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -528.059499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.059499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.059499 (E_RNA) where: Base-Base interactions energy: -333.505 where: short stacking energy: -139.907 Base-Backbone interact. energy: -0.448 local terms energy: -194.106370 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -41.193 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: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -293.856223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.856223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.856223 (E_RNA) where: Base-Base interactions energy: -148.334 where: short stacking energy: -65.830 Base-Backbone interact. energy: -1.182 local terms energy: -144.340431 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -289.007214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.007214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.007214 (E_RNA) where: Base-Base interactions energy: -150.757 where: short stacking energy: -84.976 Base-Backbone interact. energy: -1.771 local terms energy: -136.479716 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -12.421 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -286.661220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.661220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.661220 (E_RNA) where: Base-Base interactions energy: -131.135 where: short stacking energy: -62.862 Base-Backbone interact. energy: -0.872 local terms energy: -154.654176 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -16.258 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: 393 Temperature: 1.300000 Total energy: -218.900988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.900988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.900988 (E_RNA) where: Base-Base interactions energy: -78.080 where: short stacking energy: -54.449 Base-Backbone interact. energy: -1.648 local terms energy: -139.173126 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -26.493 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: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -185.695297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.695297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.695297 (E_RNA) where: Base-Base interactions energy: -58.780 where: short stacking energy: -40.029 Base-Backbone interact. energy: -1.177 local terms energy: -125.737747 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.595 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -729.718710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.718710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.718710 (E_RNA) where: Base-Base interactions energy: -468.853 where: short stacking energy: -217.406 Base-Backbone interact. energy: -1.240 local terms energy: -259.626454 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -76.281 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: 394 Temperature: 0.950000 Total energy: -683.552455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.552455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.552455 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -194.192 Base-Backbone interact. energy: -0.287 local terms energy: -229.680740 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -66.567 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -669.522259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.522259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.522259 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -184.813 Base-Backbone interact. energy: -0.640 local terms energy: -232.094271 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -63.223 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -605.530306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.530306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.530306 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -164.092 Base-Backbone interact. energy: -1.217 local terms energy: -198.613903 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.015 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: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -526.355122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.355122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.355122 (E_RNA) where: Base-Base interactions energy: -343.718 where: short stacking energy: -139.069 Base-Backbone interact. energy: 0.312 local terms energy: -182.948459 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -37.958 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: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -331.480057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.480057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.480057 (E_RNA) where: Base-Base interactions energy: -175.136 where: short stacking energy: -88.100 Base-Backbone interact. energy: 4.162 local terms energy: -160.506330 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -22.427 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -285.530857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.530857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.530857 (E_RNA) where: Base-Base interactions energy: -140.506 where: short stacking energy: -75.167 Base-Backbone interact. energy: -1.156 local terms energy: -143.869086 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -12.806 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -282.391981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.391981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.391981 (E_RNA) where: Base-Base interactions energy: -141.902 where: short stacking energy: -64.149 Base-Backbone interact. energy: -0.726 local terms energy: -139.763834 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: 1.514 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -208.068951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.068951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.068951 (E_RNA) where: Base-Base interactions energy: -69.385 where: short stacking energy: -63.150 Base-Backbone interact. energy: 2.745 local terms energy: -141.428984 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -16.715 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -182.413222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.413222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.413222 (E_RNA) where: Base-Base interactions energy: -59.045 where: short stacking energy: -50.347 Base-Backbone interact. energy: 1.541 local terms energy: -124.908885 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: 1.693 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -748.930754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.930754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.930754 (E_RNA) where: Base-Base interactions energy: -482.563 where: short stacking energy: -214.599 Base-Backbone interact. energy: -0.573 local terms energy: -265.794592 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -73.657 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -701.749131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.749131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.749131 (E_RNA) where: Base-Base interactions energy: -454.749 where: short stacking energy: -207.887 Base-Backbone interact. energy: -0.265 local terms energy: -246.734568 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -75.567 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -667.416381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.416381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.416381 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -190.726 Base-Backbone interact. energy: -0.223 local terms energy: -238.028537 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -611.952672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.952672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.952672 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -168.914 Base-Backbone interact. energy: -1.000 local terms energy: -214.844425 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -58.995 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -526.256674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.256674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.256674 (E_RNA) where: Base-Base interactions energy: -333.944 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.605 local terms energy: -191.707901 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -38.925 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -357.916586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.916586 (E_RNA) where: Base-Base interactions energy: -186.900 where: short stacking energy: -94.949 Base-Backbone interact. energy: 0.570 local terms energy: -171.586526 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -27.468 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -285.924819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.924819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.924819 (E_RNA) where: Base-Base interactions energy: -133.029 where: short stacking energy: -63.963 Base-Backbone interact. energy: 1.006 local terms energy: -153.901979 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -5.407 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -233.143015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.143015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.143015 (E_RNA) where: Base-Base interactions energy: -79.273 where: short stacking energy: -61.273 Base-Backbone interact. energy: 1.934 local terms energy: -155.804585 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -5.913 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -203.701306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.701306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.701306 (E_RNA) where: Base-Base interactions energy: -82.189 where: short stacking energy: -50.016 Base-Backbone interact. energy: 1.053 local terms energy: -122.564725 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: 2.146 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -195.906156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.906156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.906156 (E_RNA) where: Base-Base interactions energy: -66.253 where: short stacking energy: -54.936 Base-Backbone interact. energy: -1.172 local terms energy: -128.481784 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: 3.638 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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -747.294224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.294224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.294224 (E_RNA) where: Base-Base interactions energy: -484.396 where: short stacking energy: -222.675 Base-Backbone interact. energy: 3.093 local terms energy: -265.991187 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -79.580 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: 396 Temperature: 0.950000 Total energy: -706.603551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.603551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.603551 (E_RNA) where: Base-Base interactions energy: -462.737 where: short stacking energy: -195.108 Base-Backbone interact. energy: -0.737 local terms energy: -243.129002 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -68.357 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -679.661424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.661424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.661424 (E_RNA) where: Base-Base interactions energy: -446.993 where: short stacking energy: -191.566 Base-Backbone interact. energy: -1.812 local terms energy: -230.855548 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -72.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -617.085916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.085916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.085916 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.691 local terms energy: -216.379680 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -53.302 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: 396 Temperature: 1.100000 Total energy: -537.931849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.931849 (E_RNA) where: Base-Base interactions energy: -337.762 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.178 local terms energy: -199.992112 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -43.418 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -338.570964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.570964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.570964 (E_RNA) where: Base-Base interactions energy: -177.451 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.683 local terms energy: -160.436886 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -11.802 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: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -285.914251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.914251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.914251 (E_RNA) where: Base-Base interactions energy: -150.894 where: short stacking energy: -77.609 Base-Backbone interact. energy: -0.730 local terms energy: -134.290207 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -5.570 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -210.682627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.682627 (E_RNA) where: Base-Base interactions energy: -72.586 where: short stacking energy: -65.833 Base-Backbone interact. energy: -0.749 local terms energy: -137.348518 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -19.055 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -198.005182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.005182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.005182 (E_RNA) where: Base-Base interactions energy: -69.082 where: short stacking energy: -50.479 Base-Backbone interact. energy: -0.302 local terms energy: -128.620473 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -184.416832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.416832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.416832 (E_RNA) where: Base-Base interactions energy: -64.777 where: short stacking energy: -35.628 Base-Backbone interact. energy: -1.312 local terms energy: -118.327059 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: 5.842 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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -748.804133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.804133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.804133 (E_RNA) where: Base-Base interactions energy: -502.851 where: short stacking energy: -227.464 Base-Backbone interact. energy: -0.979 local terms energy: -244.974455 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -72.287 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: 397 Temperature: 0.950000 Total energy: -694.382366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.382366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.382366 (E_RNA) where: Base-Base interactions energy: -457.151 where: short stacking energy: -199.701 Base-Backbone interact. energy: -0.302 local terms energy: -236.929029 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -685.897512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.897512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.897512 (E_RNA) where: Base-Base interactions energy: -455.847 where: short stacking energy: -193.393 Base-Backbone interact. energy: 0.176 local terms energy: -230.226297 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -63.298 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -577.318908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318908 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -167.044 Base-Backbone interact. energy: 0.641 local terms energy: -209.670901 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -46.355 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -569.201713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.201713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201713 (E_RNA) where: Base-Base interactions energy: -377.962 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.254 local terms energy: -190.985629 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -41.787 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -342.345338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.345338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.345338 (E_RNA) where: Base-Base interactions energy: -177.230 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.703 local terms energy: -164.412621 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -16.895 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -307.867639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.867639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.867639 (E_RNA) where: Base-Base interactions energy: -145.735 where: short stacking energy: -78.989 Base-Backbone interact. energy: -0.341 local terms energy: -161.791860 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -16.736 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -218.596334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.596334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.596334 (E_RNA) where: Base-Base interactions energy: -79.319 where: short stacking energy: -75.149 Base-Backbone interact. energy: 1.061 local terms energy: -140.338527 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -26.300 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -196.237724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.237724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.237724 (E_RNA) where: Base-Base interactions energy: -55.977 where: short stacking energy: -53.319 Base-Backbone interact. energy: -0.355 local terms energy: -139.905824 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -26.298 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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -200.147234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.147234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.147234 (E_RNA) where: Base-Base interactions energy: -71.145 where: short stacking energy: -53.383 Base-Backbone interact. energy: 2.635 local terms energy: -131.636906 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: 4.050 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -755.072986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.072986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.072986 (E_RNA) where: Base-Base interactions energy: -507.860 where: short stacking energy: -219.425 Base-Backbone interact. energy: -1.189 local terms energy: -246.024234 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -692.617191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.617191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.617191 (E_RNA) where: Base-Base interactions energy: -447.384 where: short stacking energy: -197.928 Base-Backbone interact. energy: -0.908 local terms energy: -244.325530 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -73.180 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: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -664.821365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.821365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.821365 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.740 local terms energy: -238.673672 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -66.622 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -564.945280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945280 (E_RNA) where: Base-Base interactions energy: -351.413 where: short stacking energy: -161.451 Base-Backbone interact. energy: 0.763 local terms energy: -214.295132 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -51.036 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -567.333020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.333020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333020 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.457 local terms energy: -192.298708 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -53.408 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -329.338780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.338780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.338780 (E_RNA) where: Base-Base interactions energy: -175.441 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.901 local terms energy: -152.996066 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -20.943 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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -292.969573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.969573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.969573 (E_RNA) where: Base-Base interactions energy: -137.346 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.174 local terms energy: -155.449504 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -7.318 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -225.635571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.635571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.635571 (E_RNA) where: Base-Base interactions energy: -85.869 where: short stacking energy: -50.228 Base-Backbone interact. energy: -1.230 local terms energy: -138.536893 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: 3.666 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: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -188.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.200043 (E_RNA) where: Base-Base interactions energy: -67.040 where: short stacking energy: -53.134 Base-Backbone interact. energy: 1.164 local terms energy: -122.323915 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -0.519 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: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -187.594328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.594328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.594328 (E_RNA) where: Base-Base interactions energy: -57.054 where: short stacking energy: -54.628 Base-Backbone interact. energy: -0.404 local terms energy: -130.135675 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: 0.867 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -751.218975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.218975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.218975 (E_RNA) where: Base-Base interactions energy: -481.517 where: short stacking energy: -217.140 Base-Backbone interact. energy: -0.570 local terms energy: -269.132156 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -72.391 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -680.395484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.395484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.395484 (E_RNA) where: Base-Base interactions energy: -423.440 where: short stacking energy: -199.391 Base-Backbone interact. energy: -0.209 local terms energy: -256.746937 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -33.566 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -685.922967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.922967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.922967 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -197.104 Base-Backbone interact. energy: -0.246 local terms energy: -245.195661 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -73.006 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -606.103918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.103918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.103918 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.295 local terms energy: -217.493178 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -565.234114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.234114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234114 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.246 local terms energy: -202.528283 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -46.170 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -315.660926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.660926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.660926 (E_RNA) where: Base-Base interactions energy: -164.742 where: short stacking energy: -94.718 Base-Backbone interact. energy: 0.580 local terms energy: -151.498969 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -19.183 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -301.471786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.471786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.471786 (E_RNA) where: Base-Base interactions energy: -155.572 where: short stacking energy: -81.045 Base-Backbone interact. energy: 0.921 local terms energy: -146.820008 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -15.029 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: 399 Temperature: 1.250000 Total energy: -229.702797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.702797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.702797 (E_RNA) where: Base-Base interactions energy: -97.698 where: short stacking energy: -67.527 Base-Backbone interact. energy: 0.784 local terms energy: -132.788807 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -3.249 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -203.899046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.899046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.899046 (E_RNA) where: Base-Base interactions energy: -82.014 where: short stacking energy: -58.268 Base-Backbone interact. energy: 0.636 local terms energy: -122.520421 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -1.574 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -186.576366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.576366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.576366 (E_RNA) where: Base-Base interactions energy: -65.162 where: short stacking energy: -46.569 Base-Backbone interact. energy: -0.769 local terms energy: -120.646134 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: 14.060 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: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -736.948477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.948477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.948477 (E_RNA) where: Base-Base interactions energy: -485.550 where: short stacking energy: -204.756 Base-Backbone interact. energy: -1.221 local terms energy: -250.177050 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -71.862 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -686.770230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.770230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.770230 (E_RNA) where: Base-Base interactions energy: -451.213 where: short stacking energy: -200.057 Base-Backbone interact. energy: -0.280 local terms energy: -235.277623 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -697.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.055599 (E_RNA) where: Base-Base interactions energy: -461.170 where: short stacking energy: -188.014 Base-Backbone interact. energy: -1.375 local terms energy: -234.510669 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -65.184 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -622.032011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.032011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.032011 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -175.518 Base-Backbone interact. energy: 1.305 local terms energy: -213.240278 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -58.411 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -530.366346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366346 (E_RNA) where: Base-Base interactions energy: -334.649 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.786 local terms energy: -194.931329 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -40.273 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -333.363260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.363260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.363260 (E_RNA) where: Base-Base interactions energy: -158.604 where: short stacking energy: -85.923 Base-Backbone interact. energy: -0.753 local terms energy: -174.006091 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -30.781 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -241.937558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.937558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.937558 (E_RNA) where: Base-Base interactions energy: -105.215 where: short stacking energy: -70.437 Base-Backbone interact. energy: -1.527 local terms energy: -135.195650 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -2.763 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -264.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.365859 (E_RNA) where: Base-Base interactions energy: -127.264 where: short stacking energy: -66.352 Base-Backbone interact. energy: 0.802 local terms energy: -137.903719 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -1.369 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -197.371324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.371324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.371324 (E_RNA) where: Base-Base interactions energy: -73.610 where: short stacking energy: -44.905 Base-Backbone interact. energy: 0.083 local terms energy: -123.844614 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: 9.703 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: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -188.961229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.961229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.961229 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -52.435 Base-Backbone interact. energy: -0.808 local terms energy: -128.959243 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: 3.104 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -729.693300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.693300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.693300 (E_RNA) where: Base-Base interactions energy: -471.611 where: short stacking energy: -213.609 Base-Backbone interact. energy: -0.793 local terms energy: -257.288670 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -711.556910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.556910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.556910 (E_RNA) where: Base-Base interactions energy: -469.954 where: short stacking energy: -202.369 Base-Backbone interact. energy: -1.330 local terms energy: -240.272658 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -71.334 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -661.611153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.611153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.611153 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -198.030 Base-Backbone interact. energy: -0.814 local terms energy: -224.406999 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -64.215 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -613.472525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.472525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.472525 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.012 local terms energy: -206.278863 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -51.587 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: 401 Temperature: 1.100000 Total energy: -519.362879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.362879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.362879 (E_RNA) where: Base-Base interactions energy: -316.597 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.520 local terms energy: -202.245852 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -42.450 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -304.740421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.740421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.740421 (E_RNA) where: Base-Base interactions energy: -149.269 where: short stacking energy: -76.521 Base-Backbone interact. energy: 2.875 local terms energy: -158.346658 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -9.568 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -253.337462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.337462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.337462 (E_RNA) where: Base-Base interactions energy: -110.856 where: short stacking energy: -51.347 Base-Backbone interact. energy: -0.314 local terms energy: -142.167058 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -18.893 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -254.197949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.197949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.197949 (E_RNA) where: Base-Base interactions energy: -117.838 where: short stacking energy: -44.344 Base-Backbone interact. energy: -0.110 local terms energy: -136.250255 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -3.166 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: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -188.070415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.070415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.070415 (E_RNA) where: Base-Base interactions energy: -63.690 where: short stacking energy: -55.449 Base-Backbone interact. energy: 3.516 local terms energy: -127.896157 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: 6.910 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -183.144549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.144549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.144549 (E_RNA) where: Base-Base interactions energy: -44.277 where: short stacking energy: -39.313 Base-Backbone interact. energy: 0.459 local terms energy: -139.326371 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: 5.216 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: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -725.722724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.722724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.722724 (E_RNA) where: Base-Base interactions energy: -466.559 where: short stacking energy: -218.732 Base-Backbone interact. energy: -0.767 local terms energy: -258.396425 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -71.713 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -734.600521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.600521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.600521 (E_RNA) where: Base-Base interactions energy: -490.157 where: short stacking energy: -207.891 Base-Backbone interact. energy: -0.717 local terms energy: -243.726880 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -72.226 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -695.499853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.499853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.499853 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -194.126 Base-Backbone interact. energy: -1.508 local terms energy: -247.532363 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -66.738 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -617.128817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.128817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.128817 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.613 local terms energy: -217.127506 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -34.496 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -535.626822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.626822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.626822 (E_RNA) where: Base-Base interactions energy: -347.754 where: short stacking energy: -149.552 Base-Backbone interact. energy: -1.106 local terms energy: -186.766961 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -42.238 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -315.982429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.982429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.982429 (E_RNA) where: Base-Base interactions energy: -147.872 where: short stacking energy: -97.965 Base-Backbone interact. energy: -1.703 local terms energy: -166.406995 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -23.617 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -226.483769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.483769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.483769 (E_RNA) where: Base-Base interactions energy: -92.026 where: short stacking energy: -59.150 Base-Backbone interact. energy: -1.914 local terms energy: -132.543113 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: 6.047 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: 402 Temperature: 1.250000 Total energy: -218.074297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.074297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.074297 (E_RNA) where: Base-Base interactions energy: -94.088 where: short stacking energy: -62.602 Base-Backbone interact. energy: 0.755 local terms energy: -124.740816 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -3.649 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -216.401473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.401473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.401473 (E_RNA) where: Base-Base interactions energy: -83.563 where: short stacking energy: -51.975 Base-Backbone interact. energy: 6.966 local terms energy: -139.804744 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -4.475 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -193.368324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.368324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.368324 (E_RNA) where: Base-Base interactions energy: -72.386 where: short stacking energy: -70.405 Base-Backbone interact. energy: 2.208 local terms energy: -123.189716 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: 8.473 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -735.612622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.612622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.612622 (E_RNA) where: Base-Base interactions energy: -481.087 where: short stacking energy: -216.794 Base-Backbone interact. energy: 0.097 local terms energy: -254.622262 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -73.502 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -702.652671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.652671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.652671 (E_RNA) where: Base-Base interactions energy: -462.272 where: short stacking energy: -201.930 Base-Backbone interact. energy: -0.417 local terms energy: -239.963929 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -68.340 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -667.882239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.882239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.882239 (E_RNA) where: Base-Base interactions energy: -450.632 where: short stacking energy: -194.390 Base-Backbone interact. energy: -0.620 local terms energy: -216.629642 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -60.878 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -626.771376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.771376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.771376 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.635 local terms energy: -225.959182 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -59.721 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: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -566.824151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.824151 (E_RNA) where: Base-Base interactions energy: -360.059 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.213 local terms energy: -206.552310 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -47.783 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -376.561077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.561077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.561077 (E_RNA) where: Base-Base interactions energy: -214.574 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.450 local terms energy: -161.537127 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -22.532 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -221.279838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.279838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.279838 (E_RNA) where: Base-Base interactions energy: -77.183 where: short stacking energy: -53.132 Base-Backbone interact. energy: -1.945 local terms energy: -142.150886 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -7.772 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -224.586501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.586501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.586501 (E_RNA) where: Base-Base interactions energy: -104.658 where: short stacking energy: -50.260 Base-Backbone interact. energy: -0.733 local terms energy: -119.195752 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -19.467 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: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -235.859310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.859310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.859310 (E_RNA) where: Base-Base interactions energy: -114.157 where: short stacking energy: -62.322 Base-Backbone interact. energy: -1.084 local terms energy: -120.617728 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: 3.418 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -187.155387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.155387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.155387 (E_RNA) where: Base-Base interactions energy: -75.529 where: short stacking energy: -48.961 Base-Backbone interact. energy: 3.428 local terms energy: -115.054494 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: 6.442 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: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -725.671793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.671793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.671793 (E_RNA) where: Base-Base interactions energy: -476.235 where: short stacking energy: -215.261 Base-Backbone interact. energy: -0.531 local terms energy: -248.905900 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -32.040 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: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -710.681180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.681180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.681180 (E_RNA) where: Base-Base interactions energy: -466.395 where: short stacking energy: -209.119 Base-Backbone interact. energy: -0.341 local terms energy: -243.944773 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -65.781 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -661.495742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.495742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.495742 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -195.004 Base-Backbone interact. energy: -0.697 local terms energy: -237.101499 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -63.128 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -626.731313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.731313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.731313 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -187.840 Base-Backbone interact. energy: -0.298 local terms energy: -215.126404 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -57.648 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -546.043445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043445 (E_RNA) where: Base-Base interactions energy: -337.381 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.042 local terms energy: -208.619935 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -40.079 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -419.122311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.122311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.122311 (E_RNA) where: Base-Base interactions energy: -235.622 where: short stacking energy: -115.553 Base-Backbone interact. energy: -1.292 local terms energy: -182.208274 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -28.131 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -271.836516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.836516 (E_RNA) where: Base-Base interactions energy: -120.761 where: short stacking energy: -69.254 Base-Backbone interact. energy: 1.359 local terms energy: -152.434476 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -15.537 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -205.195059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.195059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.195059 (E_RNA) where: Base-Base interactions energy: -74.928 where: short stacking energy: -61.949 Base-Backbone interact. energy: 2.689 local terms energy: -132.956479 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -0.266 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: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -188.406529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.406529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.406529 (E_RNA) where: Base-Base interactions energy: -57.686 where: short stacking energy: -42.244 Base-Backbone interact. energy: -0.955 local terms energy: -129.766416 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: 2.217 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -196.323412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.323412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.323412 (E_RNA) where: Base-Base interactions energy: -71.794 where: short stacking energy: -47.721 Base-Backbone interact. energy: 1.300 local terms energy: -125.830007 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: 2.982 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -735.631011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.631011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.631011 (E_RNA) where: Base-Base interactions energy: -482.421 where: short stacking energy: -227.959 Base-Backbone interact. energy: -0.934 local terms energy: -252.276109 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -78.187 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -719.659188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.659188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.659188 (E_RNA) where: Base-Base interactions energy: -473.562 where: short stacking energy: -211.180 Base-Backbone interact. energy: -0.474 local terms energy: -245.623226 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -75.929 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -669.573889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.573889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.573889 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -189.164 Base-Backbone interact. energy: 0.532 local terms energy: -238.200060 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -58.931 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: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -599.222725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222725 (E_RNA) where: Base-Base interactions energy: -384.337 where: short stacking energy: -161.253 Base-Backbone interact. energy: 2.096 local terms energy: -216.982109 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -58.155 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -536.796013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.796013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.796013 (E_RNA) where: Base-Base interactions energy: -331.707 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.267 local terms energy: -204.822331 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -45.919 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -403.701000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.701000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.701000 (E_RNA) where: Base-Base interactions energy: -232.515 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.326 local terms energy: -170.859279 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -38.029 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -278.151877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.151877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.151877 (E_RNA) where: Base-Base interactions energy: -126.013 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.838 local terms energy: -151.300885 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -10.816 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -233.691433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.691433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.691433 (E_RNA) where: Base-Base interactions energy: -87.115 where: short stacking energy: -68.591 Base-Backbone interact. energy: -1.436 local terms energy: -145.139526 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -7.368 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -202.890476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.890476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.890476 (E_RNA) where: Base-Base interactions energy: -69.968 where: short stacking energy: -55.230 Base-Backbone interact. energy: -0.128 local terms energy: -132.794595 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -18.811 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -193.238945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.238945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.238945 (E_RNA) where: Base-Base interactions energy: -83.470 where: short stacking energy: -57.400 Base-Backbone interact. energy: -1.483 local terms energy: -108.285409 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: 11.724 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -734.900447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.900447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.900447 (E_RNA) where: Base-Base interactions energy: -475.566 where: short stacking energy: -209.652 Base-Backbone interact. energy: -0.555 local terms energy: -258.778863 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -77.164 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: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -715.178574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.178574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.178574 (E_RNA) where: Base-Base interactions energy: -461.907 where: short stacking energy: -218.939 Base-Backbone interact. energy: -0.510 local terms energy: -252.762121 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -74.731 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: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -665.828650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.828650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.828650 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -177.608 Base-Backbone interact. energy: -1.095 local terms energy: -234.555353 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -62.760 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -586.223854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223854 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.853 local terms energy: -206.002426 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -46.694 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: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -530.142953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.142953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142953 (E_RNA) where: Base-Base interactions energy: -330.638 where: short stacking energy: -158.423 Base-Backbone interact. energy: 0.032 local terms energy: -199.537062 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -48.655 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -426.364429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.364429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.364429 (E_RNA) where: Base-Base interactions energy: -247.224 where: short stacking energy: -126.845 Base-Backbone interact. energy: -2.547 local terms energy: -176.593129 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -30.955 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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -224.213728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.213728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.213728 (E_RNA) where: Base-Base interactions energy: -90.403 where: short stacking energy: -70.272 Base-Backbone interact. energy: -0.540 local terms energy: -133.270446 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -272.769696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.769696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.769696 (E_RNA) where: Base-Base interactions energy: -125.258 where: short stacking energy: -74.509 Base-Backbone interact. energy: 1.055 local terms energy: -148.567048 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: 1.332 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -193.143321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.143321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.143321 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -48.259 Base-Backbone interact. energy: -0.501 local terms energy: -127.873816 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: 7.682 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -188.208294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.208294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.208294 (E_RNA) where: Base-Base interactions energy: -50.932 where: short stacking energy: -46.146 Base-Backbone interact. energy: 1.269 local terms energy: -138.545551 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: 2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -738.600390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.600390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.600390 (E_RNA) where: Base-Base interactions energy: -482.608 where: short stacking energy: -220.235 Base-Backbone interact. energy: 0.412 local terms energy: -256.404340 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -74.487 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -685.291449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.291449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.291449 (E_RNA) where: Base-Base interactions energy: -445.916 where: short stacking energy: -201.961 Base-Backbone interact. energy: -0.514 local terms energy: -238.861264 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -65.698 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -707.098530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.098530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.098530 (E_RNA) where: Base-Base interactions energy: -463.703 where: short stacking energy: -215.659 Base-Backbone interact. energy: -0.525 local terms energy: -242.870625 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -73.777 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: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -590.126803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126803 (E_RNA) where: Base-Base interactions energy: -383.146 where: short stacking energy: -153.772 Base-Backbone interact. energy: 0.054 local terms energy: -207.034936 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -42.622 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -519.798419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.798419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.798419 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -152.884 Base-Backbone interact. energy: -2.656 local terms energy: -195.223882 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -40.129 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -381.766210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.766210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.766210 (E_RNA) where: Base-Base interactions energy: -202.355 where: short stacking energy: -110.011 Base-Backbone interact. energy: -1.268 local terms energy: -178.142852 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -22.902 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -281.192102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.192102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.192102 (E_RNA) where: Base-Base interactions energy: -118.347 where: short stacking energy: -78.345 Base-Backbone interact. energy: -1.071 local terms energy: -161.774198 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -11.793 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -263.423205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.423205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.423205 (E_RNA) where: Base-Base interactions energy: -121.229 where: short stacking energy: -65.563 Base-Backbone interact. energy: -0.261 local terms energy: -141.932954 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -1.434 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -204.122037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.122037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.122037 (E_RNA) where: Base-Base interactions energy: -64.031 where: short stacking energy: -50.290 Base-Backbone interact. energy: 2.592 local terms energy: -142.682807 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: 6.122 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -183.609676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.609676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.609676 (E_RNA) where: Base-Base interactions energy: -72.131 where: short stacking energy: -50.465 Base-Backbone interact. energy: -0.788 local terms energy: -110.690453 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: 4.702 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: 408 Temperature: 0.900000 Total energy: -741.121769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.121769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.121769 (E_RNA) where: Base-Base interactions energy: -486.954 where: short stacking energy: -208.988 Base-Backbone interact. energy: 0.789 local terms energy: -254.956537 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -72.968 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -696.185171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.185171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.185171 (E_RNA) where: Base-Base interactions energy: -461.842 where: short stacking energy: -212.267 Base-Backbone interact. energy: -0.238 local terms energy: -234.105360 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -63.079 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -687.934177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.934177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.934177 (E_RNA) where: Base-Base interactions energy: -455.347 where: short stacking energy: -189.277 Base-Backbone interact. energy: -0.464 local terms energy: -232.123096 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -63.998 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -612.203297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.203297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.203297 (E_RNA) where: Base-Base interactions energy: -391.675 where: short stacking energy: -180.560 Base-Backbone interact. energy: -1.084 local terms energy: -219.444427 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -508.934866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.934866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.934866 (E_RNA) where: Base-Base interactions energy: -314.403 where: short stacking energy: -143.511 Base-Backbone interact. energy: -0.356 local terms energy: -194.175623 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -353.836943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.836943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.836943 (E_RNA) where: Base-Base interactions energy: -187.020 where: short stacking energy: -106.333 Base-Backbone interact. energy: -0.378 local terms energy: -166.438693 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -17.154 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: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -268.913840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.913840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.913840 (E_RNA) where: Base-Base interactions energy: -120.194 where: short stacking energy: -81.721 Base-Backbone interact. energy: 4.899 local terms energy: -153.619541 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -251.882590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.882590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.882590 (E_RNA) where: Base-Base interactions energy: -133.764 where: short stacking energy: -75.526 Base-Backbone interact. energy: 2.754 local terms energy: -120.871838 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: 0.159 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: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -188.251504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.251504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.251504 (E_RNA) where: Base-Base interactions energy: -63.249 where: short stacking energy: -46.961 Base-Backbone interact. energy: 3.485 local terms energy: -128.487685 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: 7.237 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -181.027618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.027618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.027618 (E_RNA) where: Base-Base interactions energy: -50.784 where: short stacking energy: -37.576 Base-Backbone interact. energy: -2.172 local terms energy: -128.071325 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: 9.350 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -740.967515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.967515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.967515 (E_RNA) where: Base-Base interactions energy: -498.242 where: short stacking energy: -230.961 Base-Backbone interact. energy: 0.158 local terms energy: -242.883413 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -72.749 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -706.061945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.061945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.061945 (E_RNA) where: Base-Base interactions energy: -471.011 where: short stacking energy: -209.853 Base-Backbone interact. energy: -0.287 local terms energy: -234.764098 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -72.547 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -668.040711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.040711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.040711 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -194.743 Base-Backbone interact. energy: -0.173 local terms energy: -239.139765 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -68.167 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: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -609.412427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.412427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412427 (E_RNA) where: Base-Base interactions energy: -378.917 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.610 local terms energy: -229.885599 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -57.675 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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -554.897858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897858 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.306 local terms energy: -210.822247 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -45.367 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -275.414290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.414290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414290 (E_RNA) where: Base-Base interactions energy: -105.691 where: short stacking energy: -67.976 Base-Backbone interact. energy: 3.980 local terms energy: -173.703256 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -11.774 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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -299.077038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.077038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.077038 (E_RNA) where: Base-Base interactions energy: -141.881 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.706 local terms energy: -156.489800 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -25.468 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -200.817880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.817880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.817880 (E_RNA) where: Base-Base interactions energy: -60.064 where: short stacking energy: -56.138 Base-Backbone interact. energy: -0.559 local terms energy: -140.195702 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -22.591 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -200.888260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.888260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.888260 (E_RNA) where: Base-Base interactions energy: -82.160 where: short stacking energy: -65.255 Base-Backbone interact. energy: -0.455 local terms energy: -118.273870 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -4.454 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: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -178.485627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.485627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.485627 (E_RNA) where: Base-Base interactions energy: -52.372 where: short stacking energy: -48.992 Base-Backbone interact. energy: 0.515 local terms energy: -126.628952 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: 3.629 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: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -725.671039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.671039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.671039 (E_RNA) where: Base-Base interactions energy: -483.183 where: short stacking energy: -207.476 Base-Backbone interact. energy: -0.113 local terms energy: -242.375040 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -71.586 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -714.924172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.924172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.924172 (E_RNA) where: Base-Base interactions energy: -473.003 where: short stacking energy: -222.760 Base-Backbone interact. energy: -0.991 local terms energy: -240.929951 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -69.658 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: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -672.713789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.713789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.713789 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -203.607 Base-Backbone interact. energy: -0.940 local terms energy: -239.889672 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -65.075 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -602.998138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998138 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -168.465 Base-Backbone interact. energy: 0.354 local terms energy: -213.856979 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.476 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -577.666710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.666710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666710 (E_RNA) where: Base-Base interactions energy: -371.791 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.470 local terms energy: -205.405261 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -56.268 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: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -293.544184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.544184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.544184 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -88.402 Base-Backbone interact. energy: -2.037 local terms energy: -141.566817 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -8.101 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -273.372737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.372737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.372737 (E_RNA) where: Base-Base interactions energy: -117.863 where: short stacking energy: -87.605 Base-Backbone interact. energy: -0.101 local terms energy: -155.408375 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -9.174 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: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -200.207064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.207064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.207064 (E_RNA) where: Base-Base interactions energy: -77.211 where: short stacking energy: -38.428 Base-Backbone interact. energy: -0.466 local terms energy: -122.530581 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: 14.166 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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -190.624672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.624672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.624672 (E_RNA) where: Base-Base interactions energy: -51.002 where: short stacking energy: -28.131 Base-Backbone interact. energy: -0.585 local terms energy: -139.037103 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: 14.480 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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -177.113163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.113163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.113163 (E_RNA) where: Base-Base interactions energy: -56.976 where: short stacking energy: -49.467 Base-Backbone interact. energy: 1.814 local terms energy: -121.951361 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -734.373051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.373051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.373051 (E_RNA) where: Base-Base interactions energy: -477.894 where: short stacking energy: -205.115 Base-Backbone interact. energy: -0.085 local terms energy: -256.393619 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -69.504 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -707.319147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.319147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.319147 (E_RNA) where: Base-Base interactions energy: -453.391 where: short stacking energy: -205.033 Base-Backbone interact. energy: 0.462 local terms energy: -254.390679 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -72.964 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -678.647826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.647826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.647826 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -197.344 Base-Backbone interact. energy: 0.666 local terms energy: -245.398053 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -68.070 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -604.944345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.944345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.944345 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.898 local terms energy: -203.857352 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -52.880 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: 411 Temperature: 1.100000 Total energy: -521.581695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.581695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.581695 (E_RNA) where: Base-Base interactions energy: -329.895 where: short stacking energy: -156.031 Base-Backbone interact. energy: 4.403 local terms energy: -196.089450 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -45.052 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: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -301.195591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.195591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.195591 (E_RNA) where: Base-Base interactions energy: -141.542 where: short stacking energy: -65.528 Base-Backbone interact. energy: -0.470 local terms energy: -159.183727 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -5.613 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: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -273.069681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.069681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.069681 (E_RNA) where: Base-Base interactions energy: -108.060 where: short stacking energy: -81.824 Base-Backbone interact. energy: -0.979 local terms energy: -164.030345 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -21.240 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -203.842032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.842032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.842032 (E_RNA) where: Base-Base interactions energy: -60.000 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.972 local terms energy: -142.870215 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -4.464 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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -200.525741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.525741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.525741 (E_RNA) where: Base-Base interactions energy: -71.409 where: short stacking energy: -55.656 Base-Backbone interact. energy: -1.259 local terms energy: -127.858000 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: 1.289 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: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -179.994107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.994107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.994107 (E_RNA) where: Base-Base interactions energy: -66.882 where: short stacking energy: -37.184 Base-Backbone interact. energy: -0.352 local terms energy: -112.760289 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: 17.277 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: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -733.557136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.557136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.557136 (E_RNA) where: Base-Base interactions energy: -492.109 where: short stacking energy: -229.794 Base-Backbone interact. energy: -0.010 local terms energy: -241.438730 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -73.453 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -702.418551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.418551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.418551 (E_RNA) where: Base-Base interactions energy: -449.983 where: short stacking energy: -202.179 Base-Backbone interact. energy: -0.830 local terms energy: -251.605183 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -72.784 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: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -608.792561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.792561 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -176.474 Base-Backbone interact. energy: -1.159 local terms energy: -220.773373 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -55.348 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: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -646.428823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.428823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.428823 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -180.119 Base-Backbone interact. energy: -1.074 local terms energy: -227.188028 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -535.394058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.394058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.394058 (E_RNA) where: Base-Base interactions energy: -344.332 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.148 local terms energy: -190.914239 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -354.794723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.794723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.794723 (E_RNA) where: Base-Base interactions energy: -188.731 where: short stacking energy: -105.156 Base-Backbone interact. energy: -1.967 local terms energy: -164.096121 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -15.594 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -247.918454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.918454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.918454 (E_RNA) where: Base-Base interactions energy: -115.970 where: short stacking energy: -66.787 Base-Backbone interact. energy: 0.113 local terms energy: -132.062133 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -2.476 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -282.192696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.192696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.192696 (E_RNA) where: Base-Base interactions energy: -128.922 where: short stacking energy: -65.323 Base-Backbone interact. energy: 1.651 local terms energy: -154.921768 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -11.619 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -230.969150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.969150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.969150 (E_RNA) where: Base-Base interactions energy: -102.568 where: short stacking energy: -66.611 Base-Backbone interact. energy: 2.478 local terms energy: -130.878945 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: 1.695 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -190.135740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.135740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.135740 (E_RNA) where: Base-Base interactions energy: -46.360 where: short stacking energy: -43.756 Base-Backbone interact. energy: -0.867 local terms energy: -142.909115 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: 8.266 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: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -720.951665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.951665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.951665 (E_RNA) where: Base-Base interactions energy: -467.262 where: short stacking energy: -221.975 Base-Backbone interact. energy: -1.378 local terms energy: -252.312645 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -78.306 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: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -706.861054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.861054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.861054 (E_RNA) where: Base-Base interactions energy: -453.688 where: short stacking energy: -210.216 Base-Backbone interact. energy: -0.440 local terms energy: -252.732114 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -69.199 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -653.292312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.292312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.292312 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -176.763 Base-Backbone interact. energy: -0.343 local terms energy: -230.535302 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -60.146 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -651.949849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.949849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.949849 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -188.712 Base-Backbone interact. energy: -0.353 local terms energy: -233.547501 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -59.981 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -541.686907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.686907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686907 (E_RNA) where: Base-Base interactions energy: -346.624 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.085 local terms energy: -194.978223 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -46.034 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -349.617293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617293 (E_RNA) where: Base-Base interactions energy: -184.251 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.410 local terms energy: -164.956538 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -29.532 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -224.269510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.269510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.269510 (E_RNA) where: Base-Base interactions energy: -70.074 where: short stacking energy: -63.967 Base-Backbone interact. energy: -0.698 local terms energy: -153.497162 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -11.290 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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -326.319098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.319098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.319098 (E_RNA) where: Base-Base interactions energy: -179.796 where: short stacking energy: -85.211 Base-Backbone interact. energy: 1.998 local terms energy: -148.520896 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -9.203 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -219.013843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.013843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.013843 (E_RNA) where: Base-Base interactions energy: -79.665 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.267 local terms energy: -139.081143 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -3.140 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -192.588228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.588228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.588228 (E_RNA) where: Base-Base interactions energy: -74.682 where: short stacking energy: -40.954 Base-Backbone interact. energy: 2.354 local terms energy: -120.260208 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -723.951697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.951697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.951697 (E_RNA) where: Base-Base interactions energy: -474.837 where: short stacking energy: -206.548 Base-Backbone interact. energy: 2.007 local terms energy: -251.121373 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -65.808 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -700.604887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.604887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.604887 (E_RNA) where: Base-Base interactions energy: -459.132 where: short stacking energy: -199.229 Base-Backbone interact. energy: 0.185 local terms energy: -241.657812 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -71.815 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -660.319639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.319639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.319639 (E_RNA) where: Base-Base interactions energy: -446.874 where: short stacking energy: -182.838 Base-Backbone interact. energy: -0.982 local terms energy: -212.463372 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -53.049 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -644.432072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.432072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.432072 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -186.721 Base-Backbone interact. energy: -1.011 local terms energy: -228.133833 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -528.818425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.818425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.818425 (E_RNA) where: Base-Base interactions energy: -339.757 where: short stacking energy: -152.071 Base-Backbone interact. energy: 1.936 local terms energy: -190.997255 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -42.223 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -352.826503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.826503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.826503 (E_RNA) where: Base-Base interactions energy: -185.274 where: short stacking energy: -101.405 Base-Backbone interact. energy: -1.077 local terms energy: -166.475550 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -316.133342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.133342 (E_RNA) where: Base-Base interactions energy: -169.474 where: short stacking energy: -80.783 Base-Backbone interact. energy: -0.939 local terms energy: -145.720625 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -7.170 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -206.646700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.646700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.646700 (E_RNA) where: Base-Base interactions energy: -83.506 where: short stacking energy: -73.912 Base-Backbone interact. energy: -1.198 local terms energy: -121.942098 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -2.354 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: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -205.404465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.404465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.404465 (E_RNA) where: Base-Base interactions energy: -104.489 where: short stacking energy: -59.089 Base-Backbone interact. energy: -1.215 local terms energy: -99.700766 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: 8.391 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -201.168930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.168930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.168930 (E_RNA) where: Base-Base interactions energy: -69.087 where: short stacking energy: -49.347 Base-Backbone interact. energy: 0.940 local terms energy: -133.022482 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.058 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -748.848017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.848017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.848017 (E_RNA) where: Base-Base interactions energy: -494.264 where: short stacking energy: -227.438 Base-Backbone interact. energy: -0.635 local terms energy: -253.948379 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -78.876 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -661.355854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.355854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.355854 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -195.117 Base-Backbone interact. energy: -0.448 local terms energy: -235.170671 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -65.477 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -681.784666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.784666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.784666 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -201.151 Base-Backbone interact. energy: -0.832 local terms energy: -237.316255 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -35.023 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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -664.396458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.396458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.396458 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -190.144 Base-Backbone interact. energy: -0.158 local terms energy: -242.566462 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -67.875 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -567.018340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018340 (E_RNA) where: Base-Base interactions energy: -349.958 where: short stacking energy: -173.627 Base-Backbone interact. energy: -1.326 local terms energy: -215.734089 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -51.693 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: 415 Temperature: 1.150000 Total energy: -348.580691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.580691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.580691 (E_RNA) where: Base-Base interactions energy: -172.121 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.649 local terms energy: -175.810131 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -25.273 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -314.101703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.101703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.101703 (E_RNA) where: Base-Base interactions energy: -180.051 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.603 local terms energy: -133.447936 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -6.782 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -218.678817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.678817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.678817 (E_RNA) where: Base-Base interactions energy: -84.693 where: short stacking energy: -63.413 Base-Backbone interact. energy: 0.459 local terms energy: -134.444313 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -0.970 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -216.013426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013426 (E_RNA) where: Base-Base interactions energy: -65.451 where: short stacking energy: -46.120 Base-Backbone interact. energy: -1.454 local terms energy: -149.108380 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: 0.510 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -187.862756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.862756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.862756 (E_RNA) where: Base-Base interactions energy: -61.387 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.601 local terms energy: -125.875216 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: 3.886 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -740.959756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.959756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.959756 (E_RNA) where: Base-Base interactions energy: -494.589 where: short stacking energy: -227.035 Base-Backbone interact. energy: -0.429 local terms energy: -245.941488 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -74.331 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: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -678.284115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.284115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.284115 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -195.070 Base-Backbone interact. energy: -0.329 local terms energy: -233.163235 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -69.043 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -687.601003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.601003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.601003 (E_RNA) where: Base-Base interactions energy: -445.226 where: short stacking energy: -199.490 Base-Backbone interact. energy: -0.255 local terms energy: -242.120013 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -655.894958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.894958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.894958 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -191.975 Base-Backbone interact. energy: -0.364 local terms energy: -230.494372 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -71.803 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: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -552.757104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.757104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.757104 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.368 local terms energy: -196.334320 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -48.579 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -364.826997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.826997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.826997 (E_RNA) where: Base-Base interactions energy: -193.863 where: short stacking energy: -88.327 Base-Backbone interact. energy: 0.086 local terms energy: -171.049498 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -17.281 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -320.568453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.568453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.568453 (E_RNA) where: Base-Base interactions energy: -151.491 where: short stacking energy: -76.794 Base-Backbone interact. energy: -1.498 local terms energy: -167.579172 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -13.086 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -223.534109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.534109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.534109 (E_RNA) where: Base-Base interactions energy: -82.910 where: short stacking energy: -67.034 Base-Backbone interact. energy: -1.204 local terms energy: -139.419825 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: 3.900 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -216.396898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.396898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.396898 (E_RNA) where: Base-Base interactions energy: -92.403 where: short stacking energy: -55.777 Base-Backbone interact. energy: -0.396 local terms energy: -123.597921 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: 1.423 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -195.631805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.631805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.631805 (E_RNA) where: Base-Base interactions energy: -78.291 where: short stacking energy: -54.951 Base-Backbone interact. energy: 0.246 local terms energy: -117.587445 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -0.134 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -751.545789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.545789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.545789 (E_RNA) where: Base-Base interactions energy: -499.310 where: short stacking energy: -212.142 Base-Backbone interact. energy: -0.655 local terms energy: -251.580839 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -76.070 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -702.558864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.558864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.558864 (E_RNA) where: Base-Base interactions energy: -464.380 where: short stacking energy: -206.934 Base-Backbone interact. energy: 0.261 local terms energy: -238.440408 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -64.870 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -682.786192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.786192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.786192 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -188.627 Base-Backbone interact. energy: -1.461 local terms energy: -243.740725 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -71.900 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: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -617.702589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.702589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.702589 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.051 local terms energy: -218.758260 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -590.031501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.031501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031501 (E_RNA) where: Base-Base interactions energy: -373.514 where: short stacking energy: -183.831 Base-Backbone interact. energy: -0.301 local terms energy: -216.216130 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -66.251 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -342.510959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.510959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.510959 (E_RNA) where: Base-Base interactions energy: -177.839 where: short stacking energy: -91.445 Base-Backbone interact. energy: -0.274 local terms energy: -164.397662 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -14.722 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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -305.689111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.689111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.689111 (E_RNA) where: Base-Base interactions energy: -148.005 where: short stacking energy: -78.298 Base-Backbone interact. energy: -2.913 local terms energy: -154.771339 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -7.212 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -209.878465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.878465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.878465 (E_RNA) where: Base-Base interactions energy: -73.123 where: short stacking energy: -61.762 Base-Backbone interact. energy: 0.416 local terms energy: -137.171788 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: 2.323 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -210.155822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.155822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.155822 (E_RNA) where: Base-Base interactions energy: -78.591 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.341 local terms energy: -131.223893 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -1.322 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: 417 Temperature: 1.350000 Total energy: -186.157500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.157500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.157500 (E_RNA) where: Base-Base interactions energy: -57.005 where: short stacking energy: -37.916 Base-Backbone interact. energy: -1.150 local terms energy: -128.002359 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -18.198 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -736.826754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.826754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.826754 (E_RNA) where: Base-Base interactions energy: -480.580 where: short stacking energy: -224.016 Base-Backbone interact. energy: -0.264 local terms energy: -255.982789 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -76.952 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: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -688.195334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.195334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.195334 (E_RNA) where: Base-Base interactions energy: -458.106 where: short stacking energy: -193.458 Base-Backbone interact. energy: 0.015 local terms energy: -230.104911 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -61.069 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -622.307813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.307813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.307813 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -167.855 Base-Backbone interact. energy: -1.698 local terms energy: -207.848871 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -51.860 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -637.230251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.230251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.230251 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -178.532 Base-Backbone interact. energy: -0.284 local terms energy: -226.414513 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -30.331 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: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -560.923363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923363 (E_RNA) where: Base-Base interactions energy: -355.613 where: short stacking energy: -171.105 Base-Backbone interact. energy: 0.538 local terms energy: -205.848638 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -55.727 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: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -325.174714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.174714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.174714 (E_RNA) where: Base-Base interactions energy: -180.093 where: short stacking energy: -93.955 Base-Backbone interact. energy: -0.674 local terms energy: -144.407571 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -14.125 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -326.339706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.339706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.339706 (E_RNA) where: Base-Base interactions energy: -168.228 where: short stacking energy: -84.487 Base-Backbone interact. energy: -1.126 local terms energy: -156.985891 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -236.110732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.110732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.110732 (E_RNA) where: Base-Base interactions energy: -98.482 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.678 local terms energy: -136.951085 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -8.201 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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -194.166816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.166816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.166816 (E_RNA) where: Base-Base interactions energy: -74.227 where: short stacking energy: -55.347 Base-Backbone interact. energy: 1.486 local terms energy: -121.426133 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: 5.112 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -192.262633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.262633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.262633 (E_RNA) where: Base-Base interactions energy: -66.597 where: short stacking energy: -55.982 Base-Backbone interact. energy: -0.762 local terms energy: -124.903763 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -3.718 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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -729.612643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.612643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.612643 (E_RNA) where: Base-Base interactions energy: -482.707 where: short stacking energy: -224.178 Base-Backbone interact. energy: -1.149 local terms energy: -245.756769 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -82.053 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -653.543885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.543885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.543885 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -183.949 Base-Backbone interact. energy: 0.757 local terms energy: -237.838268 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -58.702 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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -698.675540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.675540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.675540 (E_RNA) where: Base-Base interactions energy: -453.491 where: short stacking energy: -213.380 Base-Backbone interact. energy: 0.094 local terms energy: -245.278881 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -636.412869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.412869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.412869 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -180.621 Base-Backbone interact. energy: -0.707 local terms energy: -221.544721 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -63.671 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: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -535.991765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.991765 (E_RNA) where: Base-Base interactions energy: -343.723 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.590 local terms energy: -191.679394 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -44.813 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -385.758433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.758433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.758433 (E_RNA) where: Base-Base interactions energy: -202.270 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.585 local terms energy: -182.903115 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -19.262 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -331.309389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.309389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.309389 (E_RNA) where: Base-Base interactions energy: -162.079 where: short stacking energy: -78.250 Base-Backbone interact. energy: -1.531 local terms energy: -167.699921 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -203.692060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.692060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.692060 (E_RNA) where: Base-Base interactions energy: -86.731 where: short stacking energy: -49.350 Base-Backbone interact. energy: 1.179 local terms energy: -118.140510 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: 9.021 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -212.631276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.631276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.631276 (E_RNA) where: Base-Base interactions energy: -71.984 where: short stacking energy: -68.568 Base-Backbone interact. energy: -1.120 local terms energy: -139.527466 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -7.524 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -193.430454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.430454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.430454 (E_RNA) where: Base-Base interactions energy: -72.896 where: short stacking energy: -46.494 Base-Backbone interact. energy: -2.327 local terms energy: -118.207829 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: 8.860 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -750.813621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.813621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.813621 (E_RNA) where: Base-Base interactions energy: -482.694 where: short stacking energy: -231.730 Base-Backbone interact. energy: -0.260 local terms energy: -267.859025 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -76.518 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -643.568516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.568516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.568516 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -181.181 Base-Backbone interact. energy: -0.218 local terms energy: -214.027218 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -20.920 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: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -687.048367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.048367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.048367 (E_RNA) where: Base-Base interactions energy: -446.771 where: short stacking energy: -194.931 Base-Backbone interact. energy: -1.061 local terms energy: -239.216385 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -60.989 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -626.886613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.886613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.886613 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -184.133 Base-Backbone interact. energy: -0.612 local terms energy: -240.292369 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -67.880 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: 420 Temperature: 1.100000 Total energy: -609.611768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.611768 (E_RNA) where: Base-Base interactions energy: -392.797 where: short stacking energy: -170.579 Base-Backbone interact. energy: -1.677 local terms energy: -215.136913 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -57.797 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -401.257834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.257834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.257834 (E_RNA) where: Base-Base interactions energy: -255.741 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.761 local terms energy: -144.755551 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -23.071 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: 420 Temperature: 1.200000 Total energy: -342.178059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.178059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.178059 (E_RNA) where: Base-Base interactions energy: -183.797 where: short stacking energy: -96.705 Base-Backbone interact. energy: 1.152 local terms energy: -159.532964 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -21.041 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -218.916952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.916952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.916952 (E_RNA) where: Base-Base interactions energy: -88.134 where: short stacking energy: -62.247 Base-Backbone interact. energy: -0.264 local terms energy: -130.519171 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: 7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -198.698382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.698382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.698382 (E_RNA) where: Base-Base interactions energy: -60.795 where: short stacking energy: -56.579 Base-Backbone interact. energy: 1.388 local terms energy: -139.291463 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -0.348 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -198.497452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.497452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.497452 (E_RNA) where: Base-Base interactions energy: -81.775 where: short stacking energy: -55.216 Base-Backbone interact. energy: 0.649 local terms energy: -117.371736 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: 2.579 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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -736.976207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.976207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.976207 (E_RNA) where: Base-Base interactions energy: -476.710 where: short stacking energy: -220.935 Base-Backbone interact. energy: -0.286 local terms energy: -259.980101 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -78.213 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -688.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.286059 (E_RNA) where: Base-Base interactions energy: -458.133 where: short stacking energy: -207.831 Base-Backbone interact. energy: -0.118 local terms energy: -230.034983 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -63.699 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: 421 Temperature: 1.000000 Total energy: -628.019215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.019215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.019215 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.067 local terms energy: -227.398825 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -56.339 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -636.840336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.840336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.840336 (E_RNA) where: Base-Base interactions energy: -411.551 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.626 local terms energy: -224.663566 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -53.668 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -584.083285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.083285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083285 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.110 local terms energy: -203.072723 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -49.848 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -380.507994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.507994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.507994 (E_RNA) where: Base-Base interactions energy: -221.718 where: short stacking energy: -93.846 Base-Backbone interact. energy: 0.307 local terms energy: -159.096947 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -9.122 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -315.776820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.776820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.776820 (E_RNA) where: Base-Base interactions energy: -160.215 where: short stacking energy: -77.362 Base-Backbone interact. energy: -0.248 local terms energy: -155.314072 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -13.311 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -216.212437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.212437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.212437 (E_RNA) where: Base-Base interactions energy: -71.544 where: short stacking energy: -51.965 Base-Backbone interact. energy: -1.174 local terms energy: -143.495071 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: 5.990 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: 421 Temperature: 1.300000 Total energy: -195.528535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.528535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.528535 (E_RNA) where: Base-Base interactions energy: -62.213 where: short stacking energy: -49.360 Base-Backbone interact. energy: -0.616 local terms energy: -132.699543 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: 3.893 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -178.639346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.639346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.639346 (E_RNA) where: Base-Base interactions energy: -67.165 where: short stacking energy: -38.947 Base-Backbone interact. energy: 1.790 local terms energy: -113.264451 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: 17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -745.580167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.580167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.580167 (E_RNA) where: Base-Base interactions energy: -492.278 where: short stacking energy: -223.415 Base-Backbone interact. energy: 1.653 local terms energy: -254.954719 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -77.058 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -681.799350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.799350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.799350 (E_RNA) where: Base-Base interactions energy: -450.492 where: short stacking energy: -198.322 Base-Backbone interact. energy: -2.090 local terms energy: -229.217917 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -67.168 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -645.494941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.494941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.494941 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -192.794 Base-Backbone interact. energy: -0.285 local terms energy: -222.604398 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -59.875 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -609.561999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.561999 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -182.112 Base-Backbone interact. energy: -2.230 local terms energy: -214.035534 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -54.215 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -576.156591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156591 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.282 local terms energy: -208.694295 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -52.341 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -364.334508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.334508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.334508 (E_RNA) where: Base-Base interactions energy: -194.569 where: short stacking energy: -87.547 Base-Backbone interact. energy: 0.438 local terms energy: -170.203592 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -22.823 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -302.204452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.204452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.204452 (E_RNA) where: Base-Base interactions energy: -160.550 where: short stacking energy: -91.269 Base-Backbone interact. energy: 2.139 local terms energy: -143.793573 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -9.362 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -220.377375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.377375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377375 (E_RNA) where: Base-Base interactions energy: -84.706 where: short stacking energy: -55.064 Base-Backbone interact. energy: -1.831 local terms energy: -133.840191 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: 7.401 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -204.634835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.634835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.634835 (E_RNA) where: Base-Base interactions energy: -60.910 where: short stacking energy: -45.641 Base-Backbone interact. energy: 1.370 local terms energy: -145.094129 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -5.772 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -186.852590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.852590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.852590 (E_RNA) where: Base-Base interactions energy: -66.058 where: short stacking energy: -40.501 Base-Backbone interact. energy: -1.843 local terms energy: -118.951193 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: 8.059 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -709.637384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.637384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.637384 (E_RNA) where: Base-Base interactions energy: -461.595 where: short stacking energy: -213.654 Base-Backbone interact. energy: 0.631 local terms energy: -248.673778 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -69.024 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: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -660.706629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.706629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.706629 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -193.296 Base-Backbone interact. energy: -0.581 local terms energy: -224.617394 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -64.450 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -657.866481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.866481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.866481 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -187.161 Base-Backbone interact. energy: -1.244 local terms energy: -239.421140 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -63.603 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -620.138157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.138157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.138157 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.506 local terms energy: -236.647766 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -587.502657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502657 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -173.834 Base-Backbone interact. energy: -0.357 local terms energy: -198.607488 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -49.120 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -317.311542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.311542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.311542 (E_RNA) where: Base-Base interactions energy: -172.483 where: short stacking energy: -78.210 Base-Backbone interact. energy: 0.365 local terms energy: -145.193697 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -31.512 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -345.985805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.985805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.985805 (E_RNA) where: Base-Base interactions energy: -173.505 where: short stacking energy: -83.697 Base-Backbone interact. energy: 0.484 local terms energy: -172.964248 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -18.706 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -229.437562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.437562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.437562 (E_RNA) where: Base-Base interactions energy: -109.587 where: short stacking energy: -55.078 Base-Backbone interact. energy: -1.642 local terms energy: -118.209103 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: 6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -192.779713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.779713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.779713 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -55.391 Base-Backbone interact. energy: -1.253 local terms energy: -126.640901 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: 12.257 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: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -182.948911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.948911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.948911 (E_RNA) where: Base-Base interactions energy: -60.573 where: short stacking energy: -46.971 Base-Backbone interact. energy: 0.678 local terms energy: -123.053736 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: 4.765 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -741.338897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.338897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.338897 (E_RNA) where: Base-Base interactions energy: -492.272 where: short stacking energy: -236.052 Base-Backbone interact. energy: -0.264 local terms energy: -248.803401 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -79.563 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -654.358892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.358892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.358892 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -193.992 Base-Backbone interact. energy: -0.460 local terms energy: -234.094453 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -63.998 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -653.355014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.355014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.355014 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -184.204 Base-Backbone interact. energy: -0.613 local terms energy: -228.879966 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -63.791 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -625.858924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.858924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.858924 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -178.698 Base-Backbone interact. energy: 0.923 local terms energy: -230.729054 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -58.409 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -586.117562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117562 (E_RNA) where: Base-Base interactions energy: -386.465 where: short stacking energy: -165.050 Base-Backbone interact. energy: -1.474 local terms energy: -198.177990 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -46.791 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: 424 Temperature: 1.150000 Total energy: -321.555379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.555379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.555379 (E_RNA) where: Base-Base interactions energy: -159.649 where: short stacking energy: -78.653 Base-Backbone interact. energy: -0.900 local terms energy: -161.006331 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -9.569 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -336.804759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.804759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.804759 (E_RNA) where: Base-Base interactions energy: -170.707 where: short stacking energy: -86.626 Base-Backbone interact. energy: 0.650 local terms energy: -166.747955 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -18.229 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -273.689769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.689769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.689769 (E_RNA) where: Base-Base interactions energy: -122.745 where: short stacking energy: -89.515 Base-Backbone interact. energy: 0.111 local terms energy: -151.055279 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -16.843 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -200.602527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.602527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.602527 (E_RNA) where: Base-Base interactions energy: -76.848 where: short stacking energy: -49.241 Base-Backbone interact. energy: -0.937 local terms energy: -122.817073 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: 14.032 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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -180.595958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.595958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.595958 (E_RNA) where: Base-Base interactions energy: -56.140 where: short stacking energy: -33.274 Base-Backbone interact. energy: 0.802 local terms energy: -125.257726 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: 4.117 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: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -722.886717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.886717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.886717 (E_RNA) where: Base-Base interactions energy: -478.308 where: short stacking energy: -228.631 Base-Backbone interact. energy: 0.166 local terms energy: -244.744326 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -75.942 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: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -691.070153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.070153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.070153 (E_RNA) where: Base-Base interactions energy: -455.767 where: short stacking energy: -209.112 Base-Backbone interact. energy: -0.167 local terms energy: -235.136803 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -68.758 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -639.099647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.099647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.099647 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -185.848 Base-Backbone interact. energy: -0.873 local terms energy: -233.173629 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -62.507 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -616.010583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.010583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.010583 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.610 local terms energy: -217.571096 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -63.956 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -591.688412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.688412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.688412 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -179.450 Base-Backbone interact. energy: -0.397 local terms energy: -219.555275 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -51.504 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -365.619309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.619309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.619309 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.481 local terms energy: -160.730575 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -20.617 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -323.212128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.212128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.212128 (E_RNA) where: Base-Base interactions energy: -165.271 where: short stacking energy: -96.705 Base-Backbone interact. energy: 2.751 local terms energy: -160.691975 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -16.303 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: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -270.197003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.197003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.197003 (E_RNA) where: Base-Base interactions energy: -125.052 where: short stacking energy: -67.008 Base-Backbone interact. energy: 1.701 local terms energy: -146.845998 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -0.557 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -194.377018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.377018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.377018 (E_RNA) where: Base-Base interactions energy: -67.665 where: short stacking energy: -58.859 Base-Backbone interact. energy: -0.550 local terms energy: -126.162804 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -4.535 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: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -193.756263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.756263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.756263 (E_RNA) where: Base-Base interactions energy: -82.051 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.487 local terms energy: -111.217667 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -18.472 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -726.271403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.271403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.271403 (E_RNA) where: Base-Base interactions energy: -481.407 where: short stacking energy: -215.673 Base-Backbone interact. energy: -0.333 local terms energy: -244.531450 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -72.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -677.894626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.894626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.894626 (E_RNA) where: Base-Base interactions energy: -449.678 where: short stacking energy: -197.485 Base-Backbone interact. energy: -0.816 local terms energy: -227.400440 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -59.378 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: 426 Temperature: 1.000000 Total energy: -639.585889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.585889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.585889 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -195.518 Base-Backbone interact. energy: -0.136 local terms energy: -220.464491 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -67.535 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -618.562914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.562914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.562914 (E_RNA) where: Base-Base interactions energy: -393.386 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.518 local terms energy: -224.658514 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -54.787 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -565.618515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.618515 (E_RNA) where: Base-Base interactions energy: -362.638 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.561 local terms energy: -202.419532 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -362.483672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.483672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.483672 (E_RNA) where: Base-Base interactions energy: -205.452 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.865 local terms energy: -156.166364 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -9.049 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: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -312.891181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.891181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.891181 (E_RNA) where: Base-Base interactions energy: -165.124 where: short stacking energy: -85.124 Base-Backbone interact. energy: -0.314 local terms energy: -147.453176 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -8.191 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: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -265.547091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.547091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.547091 (E_RNA) where: Base-Base interactions energy: -125.784 where: short stacking energy: -77.721 Base-Backbone interact. energy: -1.403 local terms energy: -138.360584 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -9.581 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -202.639111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.639111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.639111 (E_RNA) where: Base-Base interactions energy: -61.301 where: short stacking energy: -50.318 Base-Backbone interact. energy: -0.886 local terms energy: -140.451711 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: 7.097 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -186.992336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.992336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.992336 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -53.144 Base-Backbone interact. energy: 1.636 local terms energy: -131.241353 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -0.571 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -738.469704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.469704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.469704 (E_RNA) where: Base-Base interactions energy: -497.931 where: short stacking energy: -211.858 Base-Backbone interact. energy: -0.325 local terms energy: -240.213307 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -70.844 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: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -692.499195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.499195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.499195 (E_RNA) where: Base-Base interactions energy: -450.260 where: short stacking energy: -203.351 Base-Backbone interact. energy: -1.276 local terms energy: -240.964131 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -64.717 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: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -638.541412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.541412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.541412 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -189.176 Base-Backbone interact. energy: -0.106 local terms energy: -238.597382 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -63.509 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: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -619.020991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.020991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.020991 (E_RNA) where: Base-Base interactions energy: -396.116 where: short stacking energy: -148.384 Base-Backbone interact. energy: 2.236 local terms energy: -225.141425 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -39.177 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -551.906047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.906047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.906047 (E_RNA) where: Base-Base interactions energy: -361.770 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.919 local terms energy: -189.216748 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -27.258 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -334.258145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.258145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.258145 (E_RNA) where: Base-Base interactions energy: -166.200 where: short stacking energy: -85.268 Base-Backbone interact. energy: -1.139 local terms energy: -166.918832 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -13.026 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: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -323.318774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.318774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.318774 (E_RNA) where: Base-Base interactions energy: -181.433 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.946 local terms energy: -140.939704 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -7.185 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: 427 Temperature: 1.250000 Total energy: -208.380914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.380914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.380914 (E_RNA) where: Base-Base interactions energy: -89.260 where: short stacking energy: -72.238 Base-Backbone interact. energy: -1.146 local terms energy: -117.974898 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: 8.932 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -250.151844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.151844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.151844 (E_RNA) where: Base-Base interactions energy: -107.137 where: short stacking energy: -62.868 Base-Backbone interact. energy: -0.888 local terms energy: -142.127429 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: 1.711 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -186.650305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.650305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.650305 (E_RNA) where: Base-Base interactions energy: -50.180 where: short stacking energy: -39.240 Base-Backbone interact. energy: -0.599 local terms energy: -135.870809 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: 5.613 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -737.965025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.965025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.965025 (E_RNA) where: Base-Base interactions energy: -486.494 where: short stacking energy: -212.017 Base-Backbone interact. energy: -0.314 local terms energy: -251.157040 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -71.619 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -718.484642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.484642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.484642 (E_RNA) where: Base-Base interactions energy: -467.670 where: short stacking energy: -202.031 Base-Backbone interact. energy: -1.081 local terms energy: -249.733563 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -66.153 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -637.956366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.956366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.956366 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -180.766 Base-Backbone interact. energy: 1.563 local terms energy: -234.264644 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -64.350 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: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -602.570954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.570954 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.811 local terms energy: -223.593792 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -53.166 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -556.295461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295461 (E_RNA) where: Base-Base interactions energy: -346.654 where: short stacking energy: -152.259 Base-Backbone interact. energy: 1.919 local terms energy: -211.560993 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.686 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -347.517842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.517842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.517842 (E_RNA) where: Base-Base interactions energy: -199.177 where: short stacking energy: -89.262 Base-Backbone interact. energy: -2.262 local terms energy: -146.078266 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -297.944926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.944926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.944926 (E_RNA) where: Base-Base interactions energy: -147.999 where: short stacking energy: -70.246 Base-Backbone interact. energy: -2.312 local terms energy: -147.633697 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -8.167 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -215.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.496633 (E_RNA) where: Base-Base interactions energy: -72.851 where: short stacking energy: -72.910 Base-Backbone interact. energy: -0.681 local terms energy: -141.964765 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -25.003 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -259.875904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.875904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.875904 (E_RNA) where: Base-Base interactions energy: -123.566 where: short stacking energy: -72.737 Base-Backbone interact. energy: 2.016 local terms energy: -138.326562 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -8.343 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -192.286017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.286017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.286017 (E_RNA) where: Base-Base interactions energy: -59.711 where: short stacking energy: -45.882 Base-Backbone interact. energy: 0.926 local terms energy: -133.501402 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: 10.088 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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -729.004589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.004589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.004589 (E_RNA) where: Base-Base interactions energy: -473.544 where: short stacking energy: -199.476 Base-Backbone interact. energy: -1.051 local terms energy: -254.409706 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -66.370 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -710.482322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.482322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.482322 (E_RNA) where: Base-Base interactions energy: -471.491 where: short stacking energy: -208.592 Base-Backbone interact. energy: -1.272 local terms energy: -237.719562 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -70.617 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -654.189362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.189362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.189362 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -182.963 Base-Backbone interact. energy: -0.982 local terms energy: -226.747952 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -68.103 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -608.441491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.441491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441491 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -155.074 Base-Backbone interact. energy: 0.601 local terms energy: -209.593199 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.782 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -534.101584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.101584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.101584 (E_RNA) where: Base-Base interactions energy: -327.732 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.237 local terms energy: -206.133097 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -39.195 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -335.276440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.276440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.276440 (E_RNA) where: Base-Base interactions energy: -177.984 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.626 local terms energy: -156.666790 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -306.627899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.627899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.627899 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.800 local terms energy: -150.827911 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -254.438683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.438683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.438683 (E_RNA) where: Base-Base interactions energy: -106.733 where: short stacking energy: -57.065 Base-Backbone interact. energy: -0.125 local terms energy: -147.580677 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -15.990 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: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -217.215878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.215878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.215878 (E_RNA) where: Base-Base interactions energy: -92.841 where: short stacking energy: -54.730 Base-Backbone interact. energy: 0.181 local terms energy: -124.555023 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: 9.095 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -199.297205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.297205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.297205 (E_RNA) where: Base-Base interactions energy: -55.482 where: short stacking energy: -53.057 Base-Backbone interact. energy: -0.670 local terms energy: -143.145668 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -8.507 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: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -749.461162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.461162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.461162 (E_RNA) where: Base-Base interactions energy: -516.357 where: short stacking energy: -226.780 Base-Backbone interact. energy: -0.524 local terms energy: -232.579843 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -67.011 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -719.037532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.037532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.037532 (E_RNA) where: Base-Base interactions energy: -459.555 where: short stacking energy: -211.501 Base-Backbone interact. energy: -0.787 local terms energy: -258.695326 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -72.521 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: 430 Temperature: 1.000000 Total energy: -657.951772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.951772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.951772 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -186.964 Base-Backbone interact. energy: -0.242 local terms energy: -236.614924 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -64.637 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: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -588.545678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545678 (E_RNA) where: Base-Base interactions energy: -385.904 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.385 local terms energy: -202.256206 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -47.793 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -570.306300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306300 (E_RNA) where: Base-Base interactions energy: -361.827 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.717 local terms energy: -207.762472 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -51.265 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: 430 Temperature: 1.150000 Total energy: -355.309054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.309054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.309054 (E_RNA) where: Base-Base interactions energy: -180.375 where: short stacking energy: -94.679 Base-Backbone interact. energy: -0.897 local terms energy: -174.036691 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -15.889 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -311.140318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.140318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.140318 (E_RNA) where: Base-Base interactions energy: -167.036 where: short stacking energy: -77.276 Base-Backbone interact. energy: 4.024 local terms energy: -148.129250 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -5.606 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -279.569833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.569833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.569833 (E_RNA) where: Base-Base interactions energy: -138.572 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.903 local terms energy: -140.094728 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -15.587 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: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -241.556741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.556741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.556741 (E_RNA) where: Base-Base interactions energy: -122.100 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.109 local terms energy: -119.347187 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -2.222 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: 430 Temperature: 1.350000 Total energy: -184.987514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.987514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.987514 (E_RNA) where: Base-Base interactions energy: -67.858 where: short stacking energy: -54.701 Base-Backbone interact. energy: 1.858 local terms energy: -118.986624 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: 3.814 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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -737.902469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.902469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.902469 (E_RNA) where: Base-Base interactions energy: -492.203 where: short stacking energy: -208.211 Base-Backbone interact. energy: -0.780 local terms energy: -244.919528 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -64.551 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: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -690.760469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.760469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.760469 (E_RNA) where: Base-Base interactions energy: -454.820 where: short stacking energy: -203.076 Base-Backbone interact. energy: -0.136 local terms energy: -235.805086 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -73.602 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: 431 Temperature: 1.000000 Total energy: -651.848357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.848357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.848357 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -194.412 Base-Backbone interact. energy: -0.600 local terms energy: -238.689480 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -69.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -619.827734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.827734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.827734 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.789 local terms energy: -223.558775 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -54.993 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -576.061493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.061493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.061493 (E_RNA) where: Base-Base interactions energy: -367.764 where: short stacking energy: -156.559 Base-Backbone interact. energy: 0.213 local terms energy: -208.511217 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -54.057 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -333.208484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.208484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.208484 (E_RNA) where: Base-Base interactions energy: -160.140 where: short stacking energy: -84.437 Base-Backbone interact. energy: -2.715 local terms energy: -170.353830 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -26.597 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -325.479098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.479098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.479098 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -102.280 Base-Backbone interact. energy: -1.165 local terms energy: -149.113648 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -16.313 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: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -239.972594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.972594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.972594 (E_RNA) where: Base-Base interactions energy: -110.975 where: short stacking energy: -56.883 Base-Backbone interact. energy: -1.463 local terms energy: -127.533676 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: 5.192 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -261.075575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.075575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.075575 (E_RNA) where: Base-Base interactions energy: -109.277 where: short stacking energy: -67.511 Base-Backbone interact. energy: 0.538 local terms energy: -152.336703 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -5.938 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: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -205.255348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.255348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.255348 (E_RNA) where: Base-Base interactions energy: -85.085 where: short stacking energy: -61.411 Base-Backbone interact. energy: -0.446 local terms energy: -119.724374 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -9.204 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -726.072119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.072119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.072119 (E_RNA) where: Base-Base interactions energy: -479.941 where: short stacking energy: -217.647 Base-Backbone interact. energy: -0.472 local terms energy: -245.659297 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -78.101 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -700.744181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.744181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.744181 (E_RNA) where: Base-Base interactions energy: -465.441 where: short stacking energy: -208.168 Base-Backbone interact. energy: -0.619 local terms energy: -234.683541 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -68.926 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -670.517648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.517648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.517648 (E_RNA) where: Base-Base interactions energy: -449.113 where: short stacking energy: -184.655 Base-Backbone interact. energy: 0.297 local terms energy: -221.700818 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -57.146 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -584.388805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.388805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.388805 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.955 local terms energy: -202.655865 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -45.170 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: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -558.375786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.375786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375786 (E_RNA) where: Base-Base interactions energy: -351.892 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.502 local terms energy: -205.981803 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.363 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -336.021129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.021129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.021129 (E_RNA) where: Base-Base interactions energy: -179.238 where: short stacking energy: -87.791 Base-Backbone interact. energy: -1.002 local terms energy: -155.780760 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -14.913 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -359.286086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.286086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.286086 (E_RNA) where: Base-Base interactions energy: -188.494 where: short stacking energy: -107.246 Base-Backbone interact. energy: -1.669 local terms energy: -169.122945 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -222.909626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.909626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.909626 (E_RNA) where: Base-Base interactions energy: -90.685 where: short stacking energy: -60.007 Base-Backbone interact. energy: -1.249 local terms energy: -130.975509 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -8.035 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -189.118183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.118183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.118183 (E_RNA) where: Base-Base interactions energy: -76.649 where: short stacking energy: -44.720 Base-Backbone interact. energy: -0.924 local terms energy: -111.545299 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -13.562 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -181.256042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.256042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.256042 (E_RNA) where: Base-Base interactions energy: -69.854 where: short stacking energy: -46.865 Base-Backbone interact. energy: -0.659 local terms energy: -110.743556 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: 13.087 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -721.172942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.172942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.172942 (E_RNA) where: Base-Base interactions energy: -467.059 where: short stacking energy: -209.283 Base-Backbone interact. energy: -0.575 local terms energy: -253.539036 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -70.571 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -724.328483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.328483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.328483 (E_RNA) where: Base-Base interactions energy: -478.811 where: short stacking energy: -223.090 Base-Backbone interact. energy: -0.212 local terms energy: -245.305618 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -75.693 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -656.152668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.152668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.152668 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -182.316 Base-Backbone interact. energy: -0.106 local terms energy: -224.574327 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -58.818 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: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -572.526665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.526665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526665 (E_RNA) where: Base-Base interactions energy: -353.556 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.458 local terms energy: -218.512645 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -45.165 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -575.988158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988158 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -172.045 Base-Backbone interact. energy: 0.305 local terms energy: -202.423636 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.372 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -357.392815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.392815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.392815 (E_RNA) where: Base-Base interactions energy: -204.068 where: short stacking energy: -110.381 Base-Backbone interact. energy: -0.690 local terms energy: -152.634544 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -20.114 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -318.666018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.666018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.666018 (E_RNA) where: Base-Base interactions energy: -163.241 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.265 local terms energy: -155.160240 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -10.275 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -227.637900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.637900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.637900 (E_RNA) where: Base-Base interactions energy: -77.824 where: short stacking energy: -72.672 Base-Backbone interact. energy: -1.108 local terms energy: -148.705916 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -11.413 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: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -192.335762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.335762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.335762 (E_RNA) where: Base-Base interactions energy: -66.435 where: short stacking energy: -57.006 Base-Backbone interact. energy: -1.582 local terms energy: -124.318532 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -18.953 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -187.470900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.470900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.470900 (E_RNA) where: Base-Base interactions energy: -49.856 where: short stacking energy: -45.443 Base-Backbone interact. energy: -0.879 local terms energy: -136.736337 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: 2.111 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -722.565645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.565645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.565645 (E_RNA) where: Base-Base interactions energy: -479.309 where: short stacking energy: -218.307 Base-Backbone interact. energy: 1.324 local terms energy: -244.581044 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -73.481 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -715.317490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.317490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.317490 (E_RNA) where: Base-Base interactions energy: -466.956 where: short stacking energy: -202.292 Base-Backbone interact. energy: -0.705 local terms energy: -247.656251 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -70.916 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: 434 Temperature: 1.000000 Total energy: -639.943552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.943552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.943552 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -179.778 Base-Backbone interact. energy: -0.154 local terms energy: -214.864520 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -58.613 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: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -571.077006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077006 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -162.749 Base-Backbone interact. energy: 0.433 local terms energy: -186.835974 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -46.236 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -563.875094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.875094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875094 (E_RNA) where: Base-Base interactions energy: -377.568 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.137 local terms energy: -186.170347 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.200 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -354.752174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.752174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.752174 (E_RNA) where: Base-Base interactions energy: -188.426 where: short stacking energy: -101.670 Base-Backbone interact. energy: -2.765 local terms energy: -163.560728 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -18.968 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -336.640957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.640957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.640957 (E_RNA) where: Base-Base interactions energy: -173.965 where: short stacking energy: -75.258 Base-Backbone interact. energy: -1.907 local terms energy: -160.769018 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -6.255 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -209.812656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.812656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.812656 (E_RNA) where: Base-Base interactions energy: -65.928 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.609 local terms energy: -143.275429 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -2.224 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: 434 Temperature: 1.300000 Total energy: -207.800666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.800666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.800666 (E_RNA) where: Base-Base interactions energy: -85.616 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.931 local terms energy: -121.253967 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: 2.075 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -181.933293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.933293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.933293 (E_RNA) where: Base-Base interactions energy: -63.263 where: short stacking energy: -31.675 Base-Backbone interact. energy: 0.430 local terms energy: -119.099784 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: 10.991 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -717.852731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.852731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.852731 (E_RNA) where: Base-Base interactions energy: -460.524 where: short stacking energy: -208.614 Base-Backbone interact. energy: -0.658 local terms energy: -256.669967 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -73.481 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: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -712.666659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.666659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.666659 (E_RNA) where: Base-Base interactions energy: -466.100 where: short stacking energy: -209.062 Base-Backbone interact. energy: -2.173 local terms energy: -244.394183 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -73.297 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -639.590954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.590954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.590954 (E_RNA) where: Base-Base interactions energy: -396.686 where: short stacking energy: -177.747 Base-Backbone interact. energy: -0.234 local terms energy: -242.670826 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -60.988 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: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -590.342384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.342384 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.729 local terms energy: -216.295553 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -52.746 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: 435 Temperature: 1.100000 Total energy: -575.610713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.610713 (E_RNA) where: Base-Base interactions energy: -379.380 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.617 local terms energy: -195.613133 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -45.471 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: 435 Temperature: 1.150000 Total energy: -324.633966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.633966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.633966 (E_RNA) where: Base-Base interactions energy: -169.055 where: short stacking energy: -101.637 Base-Backbone interact. energy: 1.926 local terms energy: -157.505068 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -11.012 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -282.409279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.409279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.409279 (E_RNA) where: Base-Base interactions energy: -111.709 where: short stacking energy: -69.978 Base-Backbone interact. energy: -0.756 local terms energy: -169.943748 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -15.313 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -203.085334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.085334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.085334 (E_RNA) where: Base-Base interactions energy: -62.217 where: short stacking energy: -51.037 Base-Backbone interact. energy: -0.797 local terms energy: -140.071405 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: 6.529 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -189.193389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.193389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.193389 (E_RNA) where: Base-Base interactions energy: -74.394 where: short stacking energy: -61.198 Base-Backbone interact. energy: 0.398 local terms energy: -115.197790 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: 3.258 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -183.398884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.398884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.398884 (E_RNA) where: Base-Base interactions energy: -54.012 where: short stacking energy: -49.558 Base-Backbone interact. energy: -0.205 local terms energy: -129.181242 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: 9.030 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: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -724.225975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.225975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.225975 (E_RNA) where: Base-Base interactions energy: -471.217 where: short stacking energy: -223.383 Base-Backbone interact. energy: -0.138 local terms energy: -252.870873 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -76.368 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -693.962980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.962980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.962980 (E_RNA) where: Base-Base interactions energy: -456.255 where: short stacking energy: -201.564 Base-Backbone interact. energy: -0.035 local terms energy: -237.672976 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -69.168 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: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -624.411368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.411368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.411368 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -168.758 Base-Backbone interact. energy: -1.567 local terms energy: -216.608687 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -53.398 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -612.013285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.013285 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.417 local terms energy: -211.365102 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -52.791 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -608.763493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.763493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763493 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.303 local terms energy: -209.913880 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -51.294 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -339.416265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.416265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.416265 (E_RNA) where: Base-Base interactions energy: -166.790 where: short stacking energy: -84.998 Base-Backbone interact. energy: -1.845 local terms energy: -170.780625 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -301.368416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.368416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.368416 (E_RNA) where: Base-Base interactions energy: -137.063 where: short stacking energy: -76.699 Base-Backbone interact. energy: 2.061 local terms energy: -166.366340 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -5.012 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -217.785410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.785410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.785410 (E_RNA) where: Base-Base interactions energy: -80.057 where: short stacking energy: -63.496 Base-Backbone interact. energy: 0.747 local terms energy: -138.475327 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -2.427 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -191.349296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.349296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.349296 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -54.027 Base-Backbone interact. energy: 0.811 local terms energy: -121.624190 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: 4.692 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: 436 Temperature: 1.350000 Total energy: -180.462020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.462020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.462020 (E_RNA) where: Base-Base interactions energy: -71.836 where: short stacking energy: -47.026 Base-Backbone interact. energy: 1.753 local terms energy: -110.379026 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: 15.034 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -725.006299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.006299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.006299 (E_RNA) where: Base-Base interactions energy: -476.925 where: short stacking energy: -209.501 Base-Backbone interact. energy: -0.398 local terms energy: -247.683121 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -71.287 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -702.400444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.400444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.400444 (E_RNA) where: Base-Base interactions energy: -460.077 where: short stacking energy: -194.923 Base-Backbone interact. energy: -0.243 local terms energy: -242.079974 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -69.263 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -662.961957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.961957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.961957 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -179.865 Base-Backbone interact. energy: -0.277 local terms energy: -230.590604 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -61.793 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: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -609.645058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.645058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.645058 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.824 local terms energy: -204.639993 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -48.238 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -580.836272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.836272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836272 (E_RNA) where: Base-Base interactions energy: -376.920 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.063 local terms energy: -203.853061 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -52.258 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: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -352.011697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.011697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.011697 (E_RNA) where: Base-Base interactions energy: -198.658 where: short stacking energy: -106.940 Base-Backbone interact. energy: -1.971 local terms energy: -151.382716 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -16.690 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -330.301351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.301351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.301351 (E_RNA) where: Base-Base interactions energy: -182.952 where: short stacking energy: -90.725 Base-Backbone interact. energy: -2.652 local terms energy: -144.696996 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -213.550853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.550853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.550853 (E_RNA) where: Base-Base interactions energy: -82.231 where: short stacking energy: -68.852 Base-Backbone interact. energy: 1.974 local terms energy: -133.294273 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -20.292 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -189.385049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.385049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.385049 (E_RNA) where: Base-Base interactions energy: -57.474 where: short stacking energy: -50.679 Base-Backbone interact. energy: 1.811 local terms energy: -133.722338 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: 10.289 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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -206.956425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.956425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.956425 (E_RNA) where: Base-Base interactions energy: -64.622 where: short stacking energy: -56.103 Base-Backbone interact. energy: -0.143 local terms energy: -142.192122 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -0.268 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -726.732883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.732883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.732883 (E_RNA) where: Base-Base interactions energy: -477.606 where: short stacking energy: -203.413 Base-Backbone interact. energy: -0.873 local terms energy: -248.254028 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -65.731 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -712.243386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.243386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.243386 (E_RNA) where: Base-Base interactions energy: -472.857 where: short stacking energy: -215.080 Base-Backbone interact. energy: 0.905 local terms energy: -240.290975 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -66.525 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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -670.537255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.537255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.537255 (E_RNA) where: Base-Base interactions energy: -448.061 where: short stacking energy: -190.568 Base-Backbone interact. energy: -0.573 local terms energy: -221.903814 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -58.743 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: 438 Temperature: 1.050000 Total energy: -604.076398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.076398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076398 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -168.959 Base-Backbone interact. energy: 1.668 local terms energy: -200.131320 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -50.876 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: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -587.615578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615578 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.535 local terms energy: -205.589102 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -39.374 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -349.804622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.804622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.804622 (E_RNA) where: Base-Base interactions energy: -196.328 where: short stacking energy: -104.778 Base-Backbone interact. energy: -1.559 local terms energy: -151.918473 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -5.750 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: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -344.881089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.881089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.881089 (E_RNA) where: Base-Base interactions energy: -199.253 where: short stacking energy: -83.661 Base-Backbone interact. energy: -1.704 local terms energy: -143.924181 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -9.701 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -264.522817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.522817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.522817 (E_RNA) where: Base-Base interactions energy: -114.046 where: short stacking energy: -52.798 Base-Backbone interact. energy: -1.125 local terms energy: -149.351817 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -4.159 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: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -204.928328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.928328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.928328 (E_RNA) where: Base-Base interactions energy: -82.665 where: short stacking energy: -64.880 Base-Backbone interact. energy: 2.254 local terms energy: -124.517494 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -0.339 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: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -205.209114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.209114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.209114 (E_RNA) where: Base-Base interactions energy: -60.517 where: short stacking energy: -55.799 Base-Backbone interact. energy: -1.385 local terms energy: -143.306737 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -19.925 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -721.003590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.003590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.003590 (E_RNA) where: Base-Base interactions energy: -476.228 where: short stacking energy: -217.790 Base-Backbone interact. energy: -0.846 local terms energy: -243.929798 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -69.885 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -709.910368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.910368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.910368 (E_RNA) where: Base-Base interactions energy: -456.178 where: short stacking energy: -219.393 Base-Backbone interact. energy: -0.827 local terms energy: -252.905924 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -76.094 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -692.965027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.965027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.965027 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -200.017 Base-Backbone interact. energy: -1.646 local terms energy: -249.109120 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -66.000 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: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -597.737361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737361 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.762 local terms energy: -205.220923 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -54.300 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -612.937986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.937986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.937986 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -174.345 Base-Backbone interact. energy: 0.046 local terms energy: -222.239327 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -38.845 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: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -360.948690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.948690 (E_RNA) where: Base-Base interactions energy: -192.357 where: short stacking energy: -89.961 Base-Backbone interact. energy: 1.258 local terms energy: -169.849842 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -10.468 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: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -278.560797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.560797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.560797 (E_RNA) where: Base-Base interactions energy: -155.945 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.568 local terms energy: -122.047985 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: 2.731 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -235.446970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.446970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.446970 (E_RNA) where: Base-Base interactions energy: -98.349 where: short stacking energy: -61.474 Base-Backbone interact. energy: -0.425 local terms energy: -136.673914 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: 0.886 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: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -232.419366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.419366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.419366 (E_RNA) where: Base-Base interactions energy: -89.201 where: short stacking energy: -71.237 Base-Backbone interact. energy: -0.328 local terms energy: -142.890140 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -11.224 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -193.950262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.950262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.950262 (E_RNA) where: Base-Base interactions energy: -51.859 where: short stacking energy: -50.132 Base-Backbone interact. energy: -0.437 local terms energy: -141.653822 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: 0.839 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -732.376906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.376906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.376906 (E_RNA) where: Base-Base interactions energy: -472.496 where: short stacking energy: -212.195 Base-Backbone interact. energy: -0.419 local terms energy: -259.462391 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -74.442 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -716.307092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.307092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.307092 (E_RNA) where: Base-Base interactions energy: -466.956 where: short stacking energy: -210.325 Base-Backbone interact. energy: 0.405 local terms energy: -249.756657 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -76.869 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -676.598448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.598448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.598448 (E_RNA) where: Base-Base interactions energy: -444.530 where: short stacking energy: -197.073 Base-Backbone interact. energy: -0.420 local terms energy: -231.648546 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -73.553 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: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -601.381611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.381611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.381611 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -153.375 Base-Backbone interact. energy: -1.305 local terms energy: -213.841792 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -599.473733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.473733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473733 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.602 local terms energy: -208.391420 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -52.069 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -311.087287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.087287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.087287 (E_RNA) where: Base-Base interactions energy: -159.877 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.733 local terms energy: -150.477091 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -3.759 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: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -304.155383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.155383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.155383 (E_RNA) where: Base-Base interactions energy: -138.091 where: short stacking energy: -82.104 Base-Backbone interact. energy: 0.867 local terms energy: -166.931246 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -4.608 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -213.140611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.140611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.140611 (E_RNA) where: Base-Base interactions energy: -74.268 where: short stacking energy: -48.007 Base-Backbone interact. energy: -1.141 local terms energy: -137.731550 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -1.515 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -193.201087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.201087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.201087 (E_RNA) where: Base-Base interactions energy: -68.000 where: short stacking energy: -48.032 Base-Backbone interact. energy: 0.097 local terms energy: -125.298588 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: 7.844 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: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -187.354922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.354922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.354922 (E_RNA) where: Base-Base interactions energy: -55.588 where: short stacking energy: -47.741 Base-Backbone interact. energy: 0.726 local terms energy: -132.493776 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: 4.005 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: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -738.873440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.873440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.873440 (E_RNA) where: Base-Base interactions energy: -475.835 where: short stacking energy: -226.269 Base-Backbone interact. energy: -0.090 local terms energy: -262.948057 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -37.832 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -693.035684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.035684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.035684 (E_RNA) where: Base-Base interactions energy: -447.730 where: short stacking energy: -203.561 Base-Backbone interact. energy: -0.223 local terms energy: -245.082662 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -71.669 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -680.411223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.411223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.411223 (E_RNA) where: Base-Base interactions energy: -458.630 where: short stacking energy: -202.918 Base-Backbone interact. energy: -0.551 local terms energy: -221.230898 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -62.162 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: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -629.131483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.131483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.131483 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.598 local terms energy: -212.691778 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -52.956 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: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -602.644905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.644905 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.760 local terms energy: -220.866592 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -55.292 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -339.432463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.432463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.432463 (E_RNA) where: Base-Base interactions energy: -182.487 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.938 local terms energy: -156.006869 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -21.076 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: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -342.658671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.658671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.658671 (E_RNA) where: Base-Base interactions energy: -175.308 where: short stacking energy: -96.429 Base-Backbone interact. energy: 0.353 local terms energy: -167.703696 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -20.357 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -197.556630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.556630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.556630 (E_RNA) where: Base-Base interactions energy: -61.245 where: short stacking energy: -57.497 Base-Backbone interact. energy: -0.503 local terms energy: -135.808726 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -2.423 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: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -207.181477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.181477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.181477 (E_RNA) where: Base-Base interactions energy: -93.394 where: short stacking energy: -55.744 Base-Backbone interact. energy: 0.140 local terms energy: -113.926587 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: 10.849 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: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -179.004723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.004723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.004723 (E_RNA) where: Base-Base interactions energy: -56.315 where: short stacking energy: -46.390 Base-Backbone interact. energy: -1.418 local terms energy: -121.271490 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.125 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: 442 Temperature: 0.900000 Total energy: -729.940103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.940103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.940103 (E_RNA) where: Base-Base interactions energy: -482.913 where: short stacking energy: -229.846 Base-Backbone interact. energy: 1.549 local terms energy: -248.576449 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -35.120 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: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -690.551866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.551866 (E_RNA) where: Base-Base interactions energy: -456.984 where: short stacking energy: -219.531 Base-Backbone interact. energy: -0.073 local terms energy: -233.494652 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -69.712 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: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -707.929764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.929764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.929764 (E_RNA) where: Base-Base interactions energy: -464.376 where: short stacking energy: -208.112 Base-Backbone interact. energy: -0.657 local terms energy: -242.897356 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -34.851 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: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -627.054766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.054766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.054766 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -184.446 Base-Backbone interact. energy: -0.036 local terms energy: -229.618810 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -68.044 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: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -586.179842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.179842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179842 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.859 local terms energy: -201.726373 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -42.074 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -354.212718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.212718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.212718 (E_RNA) where: Base-Base interactions energy: -197.046 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.828 local terms energy: -156.338486 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -315.623895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.623895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.623895 (E_RNA) where: Base-Base interactions energy: -158.879 where: short stacking energy: -80.501 Base-Backbone interact. energy: -1.893 local terms energy: -154.851356 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -21.199 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -222.473915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473915 (E_RNA) where: Base-Base interactions energy: -87.218 where: short stacking energy: -74.597 Base-Backbone interact. energy: 1.079 local terms energy: -136.334129 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -2.326 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: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -195.662786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.662786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.662786 (E_RNA) where: Base-Base interactions energy: -55.548 where: short stacking energy: -48.766 Base-Backbone interact. energy: -0.132 local terms energy: -139.983581 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: 1.844 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: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -191.549066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.549066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.549066 (E_RNA) where: Base-Base interactions energy: -72.384 where: short stacking energy: -50.676 Base-Backbone interact. energy: -1.996 local terms energy: -117.168999 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: 6.279 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: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -722.119879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.119879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.119879 (E_RNA) where: Base-Base interactions energy: -465.390 where: short stacking energy: -213.806 Base-Backbone interact. energy: -0.254 local terms energy: -256.476423 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -32.506 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -694.146897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.146897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.146897 (E_RNA) where: Base-Base interactions energy: -445.390 where: short stacking energy: -206.178 Base-Backbone interact. energy: -0.499 local terms energy: -248.257653 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -685.368508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.368508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.368508 (E_RNA) where: Base-Base interactions energy: -453.597 where: short stacking energy: -206.339 Base-Backbone interact. energy: -0.186 local terms energy: -231.585320 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -70.613 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: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -619.592676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.592676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.592676 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.343 local terms energy: -221.366642 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -61.591 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: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -575.984511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.984511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984511 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -153.327 Base-Backbone interact. energy: 1.433 local terms energy: -192.468072 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -48.037 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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -341.346706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.346706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.346706 (E_RNA) where: Base-Base interactions energy: -182.214 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.496 local terms energy: -158.636490 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -10.219 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -366.948461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.948461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.948461 (E_RNA) where: Base-Base interactions energy: -189.958 where: short stacking energy: -107.685 Base-Backbone interact. energy: -0.603 local terms energy: -176.386851 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -28.703 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -224.258889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.258889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.258889 (E_RNA) where: Base-Base interactions energy: -86.745 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.506 local terms energy: -137.008243 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -7.326 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -207.081139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.081139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.081139 (E_RNA) where: Base-Base interactions energy: -68.684 where: short stacking energy: -53.384 Base-Backbone interact. energy: -0.707 local terms energy: -137.689915 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -13.329 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -188.169357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.169357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.169357 (E_RNA) where: Base-Base interactions energy: -65.282 where: short stacking energy: -43.620 Base-Backbone interact. energy: -2.531 local terms energy: -120.357295 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: 10.015 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -723.231586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.231586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.231586 (E_RNA) where: Base-Base interactions energy: -476.176 where: short stacking energy: -220.781 Base-Backbone interact. energy: -0.169 local terms energy: -246.886030 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -70.316 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -705.219500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.219500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.219500 (E_RNA) where: Base-Base interactions energy: -460.934 where: short stacking energy: -204.918 Base-Backbone interact. energy: 0.287 local terms energy: -244.572532 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -70.317 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: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -677.477896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.477896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.477896 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -198.043 Base-Backbone interact. energy: -0.794 local terms energy: -225.455062 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -62.684 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: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -614.609240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.609240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.609240 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -171.371 Base-Backbone interact. energy: 2.162 local terms energy: -227.554393 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -590.410760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410760 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.455 local terms energy: -212.439235 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -48.085 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -363.027874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.027874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.027874 (E_RNA) where: Base-Base interactions energy: -195.901 where: short stacking energy: -88.329 Base-Backbone interact. energy: -1.210 local terms energy: -165.916847 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -13.463 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -326.668752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.668752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.668752 (E_RNA) where: Base-Base interactions energy: -171.616 where: short stacking energy: -89.679 Base-Backbone interact. energy: -1.350 local terms energy: -153.702652 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -6.348 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -225.001211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001211 (E_RNA) where: Base-Base interactions energy: -103.156 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.453 local terms energy: -121.392343 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -7.887 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -190.369243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.369243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.369243 (E_RNA) where: Base-Base interactions energy: -57.643 where: short stacking energy: -43.568 Base-Backbone interact. energy: -0.691 local terms energy: -132.035556 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: 2.413 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -177.308831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.308831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.308831 (E_RNA) where: Base-Base interactions energy: -50.587 where: short stacking energy: -38.611 Base-Backbone interact. energy: -0.544 local terms energy: -126.177566 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: 9.354 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -733.233377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.233377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.233377 (E_RNA) where: Base-Base interactions energy: -485.264 where: short stacking energy: -224.986 Base-Backbone interact. energy: -0.342 local terms energy: -247.627016 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -77.619 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -707.132755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.132755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.132755 (E_RNA) where: Base-Base interactions energy: -466.564 where: short stacking energy: -208.452 Base-Backbone interact. energy: -0.343 local terms energy: -240.226326 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -67.688 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: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -696.342396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.342396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.342396 (E_RNA) where: Base-Base interactions energy: -467.690 where: short stacking energy: -189.229 Base-Backbone interact. energy: -2.549 local terms energy: -226.103438 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 1.050000 Total energy: -593.777215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777215 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -177.368 Base-Backbone interact. energy: -0.131 local terms energy: -194.480531 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -600.103987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.103987 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.197 local terms energy: -218.121963 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -54.922 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -339.356453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.356453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.356453 (E_RNA) where: Base-Base interactions energy: -150.175 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.614 local terms energy: -188.567165 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -23.986 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -325.887864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.887864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.887864 (E_RNA) where: Base-Base interactions energy: -170.701 where: short stacking energy: -91.192 Base-Backbone interact. energy: -0.331 local terms energy: -154.855947 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -18.808 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: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -246.093778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.093778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.093778 (E_RNA) where: Base-Base interactions energy: -106.860 where: short stacking energy: -64.685 Base-Backbone interact. energy: 0.965 local terms energy: -140.198683 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: 1.090 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: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -210.584016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.584016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.584016 (E_RNA) where: Base-Base interactions energy: -77.148 where: short stacking energy: -56.031 Base-Backbone interact. energy: 3.278 local terms energy: -136.714223 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -19.034 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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -177.054949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.054949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.054949 (E_RNA) where: Base-Base interactions energy: -51.369 where: short stacking energy: -39.342 Base-Backbone interact. energy: 0.184 local terms energy: -125.869856 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -0.943 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -720.022407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.022407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.022407 (E_RNA) where: Base-Base interactions energy: -475.100 where: short stacking energy: -219.052 Base-Backbone interact. energy: 0.790 local terms energy: -245.712116 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -72.754 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -703.147795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.147795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.147795 (E_RNA) where: Base-Base interactions energy: -461.021 where: short stacking energy: -219.203 Base-Backbone interact. energy: 0.898 local terms energy: -243.024307 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -70.313 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -680.514824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.514824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.514824 (E_RNA) where: Base-Base interactions energy: -449.721 where: short stacking energy: -199.675 Base-Backbone interact. energy: 0.925 local terms energy: -231.718902 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -69.801 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: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -629.897408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.897408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.897408 (E_RNA) where: Base-Base interactions energy: -402.171 where: short stacking energy: -164.968 Base-Backbone interact. energy: -1.301 local terms energy: -226.424792 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -55.422 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: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -614.251668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.251668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251668 (E_RNA) where: Base-Base interactions energy: -392.186 where: short stacking energy: -181.983 Base-Backbone interact. energy: -0.955 local terms energy: -221.110940 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -31.763 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -350.167038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.167038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.167038 (E_RNA) where: Base-Base interactions energy: -184.646 where: short stacking energy: -88.952 Base-Backbone interact. energy: 1.190 local terms energy: -166.711601 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -13.802 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: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -337.319897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.319897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.319897 (E_RNA) where: Base-Base interactions energy: -174.701 where: short stacking energy: -89.562 Base-Backbone interact. energy: -0.882 local terms energy: -161.737186 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -11.351 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -243.300338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.300338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.300338 (E_RNA) where: Base-Base interactions energy: -108.600 where: short stacking energy: -77.731 Base-Backbone interact. energy: 0.712 local terms energy: -135.412533 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -249.214333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.214333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.214333 (E_RNA) where: Base-Base interactions energy: -105.442 where: short stacking energy: -65.315 Base-Backbone interact. energy: -0.725 local terms energy: -143.046786 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -186.750535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.750535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.750535 (E_RNA) where: Base-Base interactions energy: -55.785 where: short stacking energy: -48.897 Base-Backbone interact. energy: 0.283 local terms energy: -131.247718 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: 7.165 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -721.030205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.030205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.030205 (E_RNA) where: Base-Base interactions energy: -465.361 where: short stacking energy: -205.632 Base-Backbone interact. energy: -0.514 local terms energy: -255.154461 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -38.574 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: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -720.000964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.000964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.000964 (E_RNA) where: Base-Base interactions energy: -466.034 where: short stacking energy: -222.359 Base-Backbone interact. energy: -0.283 local terms energy: -253.683302 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -71.965 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -681.675580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.675580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.675580 (E_RNA) where: Base-Base interactions energy: -443.984 where: short stacking energy: -184.335 Base-Backbone interact. energy: 2.474 local terms energy: -240.166377 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -70.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -628.991510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.991510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.991510 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -181.402 Base-Backbone interact. energy: -0.582 local terms energy: -210.989789 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -53.857 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -590.441463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.441463 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -154.788 Base-Backbone interact. energy: -1.414 local terms energy: -203.851591 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -40.858 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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -337.011818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.011818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.011818 (E_RNA) where: Base-Base interactions energy: -181.923 where: short stacking energy: -95.937 Base-Backbone interact. energy: 1.970 local terms energy: -157.058251 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -18.937 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -356.964601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.964601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.964601 (E_RNA) where: Base-Base interactions energy: -200.454 where: short stacking energy: -107.888 Base-Backbone interact. energy: -0.692 local terms energy: -155.818366 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -16.872 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -244.391899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.391899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.391899 (E_RNA) where: Base-Base interactions energy: -131.572 where: short stacking energy: -47.807 Base-Backbone interact. energy: -2.164 local terms energy: -110.656303 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: 4.762 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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -189.073513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.073513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.073513 (E_RNA) where: Base-Base interactions energy: -58.039 where: short stacking energy: -37.894 Base-Backbone interact. energy: -2.609 local terms energy: -128.425466 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: 13.552 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -197.452988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.452988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.452988 (E_RNA) where: Base-Base interactions energy: -63.378 where: short stacking energy: -52.209 Base-Backbone interact. energy: -0.315 local terms energy: -133.760079 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: 2.106 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: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -707.180432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.180432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.180432 (E_RNA) where: Base-Base interactions energy: -452.241 where: short stacking energy: -203.650 Base-Backbone interact. energy: -1.550 local terms energy: -253.390237 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -67.571 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -711.707958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.707958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.707958 (E_RNA) where: Base-Base interactions energy: -464.467 where: short stacking energy: -209.603 Base-Backbone interact. energy: -0.254 local terms energy: -246.986859 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -71.122 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -672.047377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.047377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.047377 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -200.442 Base-Backbone interact. energy: -0.813 local terms energy: -228.801016 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -610.852791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.852791 (E_RNA) where: Base-Base interactions energy: -399.709 where: short stacking energy: -177.841 Base-Backbone interact. energy: -0.450 local terms energy: -210.693972 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.754 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: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -599.630812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.630812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630812 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -156.663 Base-Backbone interact. energy: 0.063 local terms energy: -202.534517 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -40.259 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: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -319.860302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860302 (E_RNA) where: Base-Base interactions energy: -165.003 where: short stacking energy: -86.290 Base-Backbone interact. energy: 0.418 local terms energy: -155.275547 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -14.509 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -362.202607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.202607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.202607 (E_RNA) where: Base-Base interactions energy: -192.950 where: short stacking energy: -94.724 Base-Backbone interact. energy: -0.279 local terms energy: -168.973681 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -24.189 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -219.669118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.669118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.669118 (E_RNA) where: Base-Base interactions energy: -94.629 where: short stacking energy: -55.952 Base-Backbone interact. energy: -2.208 local terms energy: -122.831564 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -1.044 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: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -195.493554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.493554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.493554 (E_RNA) where: Base-Base interactions energy: -69.264 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.664 local terms energy: -125.566100 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: 0.029 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -182.980330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.980330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.980330 (E_RNA) where: Base-Base interactions energy: -71.779 where: short stacking energy: -44.003 Base-Backbone interact. energy: -0.963 local terms energy: -110.238458 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: 2.396 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: 449 Temperature: 0.900000 Total energy: -696.067707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.067707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.067707 (E_RNA) where: Base-Base interactions energy: -453.603 where: short stacking energy: -209.408 Base-Backbone interact. energy: 0.144 local terms energy: -242.608320 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -67.988 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: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -703.195757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.195757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.195757 (E_RNA) where: Base-Base interactions energy: -463.916 where: short stacking energy: -215.111 Base-Backbone interact. energy: 0.012 local terms energy: -239.290986 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -69.561 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -675.456503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.456503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.456503 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -197.829 Base-Backbone interact. energy: -0.337 local terms energy: -238.573627 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -73.881 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: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -617.943346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.943346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.943346 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.493 local terms energy: -224.095276 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -579.088833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088833 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -151.165 Base-Backbone interact. energy: 0.445 local terms energy: -207.218379 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -52.020 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -343.687478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.687478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.687478 (E_RNA) where: Base-Base interactions energy: -175.558 where: short stacking energy: -93.857 Base-Backbone interact. energy: -0.133 local terms energy: -167.996468 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -18.198 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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -313.299788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.299788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.299788 (E_RNA) where: Base-Base interactions energy: -163.215 where: short stacking energy: -90.328 Base-Backbone interact. energy: 1.493 local terms energy: -151.578016 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -17.373 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -214.455885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.455885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.455885 (E_RNA) where: Base-Base interactions energy: -69.695 where: short stacking energy: -55.318 Base-Backbone interact. energy: -0.205 local terms energy: -144.555870 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -5.003 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -196.817809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.817809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.817809 (E_RNA) where: Base-Base interactions energy: -65.999 where: short stacking energy: -49.528 Base-Backbone interact. energy: 0.600 local terms energy: -131.419037 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: 6.070 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -197.118135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.118135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.118135 (E_RNA) where: Base-Base interactions energy: -48.654 where: short stacking energy: -39.725 Base-Backbone interact. energy: 0.777 local terms energy: -149.241278 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -2.427 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: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -701.527448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.527448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.527448 (E_RNA) where: Base-Base interactions energy: -459.327 where: short stacking energy: -212.186 Base-Backbone interact. energy: -0.707 local terms energy: -241.492864 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -67.404 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -713.235880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.235880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.235880 (E_RNA) where: Base-Base interactions energy: -472.147 where: short stacking energy: -217.389 Base-Backbone interact. energy: 0.865 local terms energy: -241.954771 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -71.851 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -704.242390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.242390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.242390 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -207.631 Base-Backbone interact. energy: -1.286 local terms energy: -254.502868 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -73.298 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: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -592.816922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.816922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816922 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -166.679 Base-Backbone interact. energy: 0.356 local terms energy: -212.405072 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -53.995 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -595.964453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.964453 (E_RNA) where: Base-Base interactions energy: -381.275 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.869 local terms energy: -213.820605 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -51.305 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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -340.879753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.879753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.879753 (E_RNA) where: Base-Base interactions energy: -169.422 where: short stacking energy: -102.899 Base-Backbone interact. energy: -1.732 local terms energy: -169.725524 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -16.121 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: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -371.314948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.314948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.314948 (E_RNA) where: Base-Base interactions energy: -214.862 where: short stacking energy: -107.984 Base-Backbone interact. energy: -1.286 local terms energy: -155.167351 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -20.761 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -215.232335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.232335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.232335 (E_RNA) where: Base-Base interactions energy: -76.165 where: short stacking energy: -48.560 Base-Backbone interact. energy: -3.273 local terms energy: -135.794689 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -7.216 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -220.158347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.158347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158347 (E_RNA) where: Base-Base interactions energy: -88.524 where: short stacking energy: -59.790 Base-Backbone interact. energy: -0.875 local terms energy: -130.759169 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -17.427 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -186.241417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.241417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.241417 (E_RNA) where: Base-Base interactions energy: -63.514 where: short stacking energy: -52.959 Base-Backbone interact. energy: 2.307 local terms energy: -125.033734 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -14.202 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -717.108847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.108847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.108847 (E_RNA) where: Base-Base interactions energy: -467.562 where: short stacking energy: -207.367 Base-Backbone interact. energy: -0.646 local terms energy: -248.900396 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -67.412 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -720.562120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.562120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.562120 (E_RNA) where: Base-Base interactions energy: -470.572 where: short stacking energy: -210.429 Base-Backbone interact. energy: -0.451 local terms energy: -249.538905 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -74.361 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -668.404165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.404165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.404165 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -199.923 Base-Backbone interact. energy: 0.938 local terms energy: -228.598410 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -63.948 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -617.116003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.116003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.116003 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -179.043 Base-Backbone interact. energy: -1.359 local terms energy: -206.361420 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -51.118 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -586.915229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915229 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.832 local terms energy: -198.067453 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -25.899 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -414.660302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.660302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.660302 (E_RNA) where: Base-Base interactions energy: -234.466 where: short stacking energy: -121.747 Base-Backbone interact. energy: 1.185 local terms energy: -181.379004 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -33.640 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -315.888951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.888951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.888951 (E_RNA) where: Base-Base interactions energy: -149.754 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.510 local terms energy: -165.624978 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -8.927 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -227.462539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.462539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.462539 (E_RNA) where: Base-Base interactions energy: -80.799 where: short stacking energy: -61.050 Base-Backbone interact. energy: -0.511 local terms energy: -146.152830 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: 0.875 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -203.881267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.881267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.881267 (E_RNA) where: Base-Base interactions energy: -79.909 where: short stacking energy: -57.002 Base-Backbone interact. energy: -2.104 local terms energy: -121.868103 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -0.497 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -179.515224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.515224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.515224 (E_RNA) where: Base-Base interactions energy: -64.396 where: short stacking energy: -44.621 Base-Backbone interact. energy: -1.523 local terms energy: -113.595828 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: 10.086 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -714.529350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.529350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.529350 (E_RNA) where: Base-Base interactions energy: -478.698 where: short stacking energy: -208.874 Base-Backbone interact. energy: -0.112 local terms energy: -235.719407 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -721.596021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.596021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.596021 (E_RNA) where: Base-Base interactions energy: -478.661 where: short stacking energy: -207.995 Base-Backbone interact. energy: -0.189 local terms energy: -242.746084 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -69.070 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -665.670329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.670329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.670329 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -196.238 Base-Backbone interact. energy: 0.334 local terms energy: -229.135340 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -63.526 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -630.385018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.385018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.385018 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -179.000 Base-Backbone interact. energy: -0.906 local terms energy: -211.832188 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -50.731 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: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -598.058845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058845 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -178.704 Base-Backbone interact. energy: -0.361 local terms energy: -204.370676 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -56.681 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -399.391830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.391830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.391830 (E_RNA) where: Base-Base interactions energy: -229.810 where: short stacking energy: -107.910 Base-Backbone interact. energy: 0.842 local terms energy: -170.424692 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -20.034 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -318.401152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.401152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.401152 (E_RNA) where: Base-Base interactions energy: -166.746 where: short stacking energy: -77.632 Base-Backbone interact. energy: -1.864 local terms energy: -149.790790 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -10.560 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -206.153412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.153412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.153412 (E_RNA) where: Base-Base interactions energy: -66.593 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.092 local terms energy: -139.468660 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -1.423 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: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -195.757194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.757194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.757194 (E_RNA) where: Base-Base interactions energy: -59.517 where: short stacking energy: -59.098 Base-Backbone interact. energy: 3.320 local terms energy: -139.560325 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -2.801 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -190.240404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.240404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.240404 (E_RNA) where: Base-Base interactions energy: -63.356 where: short stacking energy: -49.377 Base-Backbone interact. energy: 0.315 local terms energy: -127.198836 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -21.459 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: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -701.509420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.509420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.509420 (E_RNA) where: Base-Base interactions energy: -463.655 where: short stacking energy: -196.867 Base-Backbone interact. energy: 0.239 local terms energy: -238.093229 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -27.138 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: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -705.844226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.844226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.844226 (E_RNA) where: Base-Base interactions energy: -458.012 where: short stacking energy: -220.832 Base-Backbone interact. energy: -1.454 local terms energy: -246.378305 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -76.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -673.864960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.864960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.864960 (E_RNA) where: Base-Base interactions energy: -459.333 where: short stacking energy: -203.817 Base-Backbone interact. energy: -0.915 local terms energy: -213.616795 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -68.867 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -595.180756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.180756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180756 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.401 local terms energy: -221.910126 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -55.247 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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -592.646929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646929 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -165.904 Base-Backbone interact. energy: 1.613 local terms energy: -191.629616 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -40.638 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: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -445.531975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.531975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.531975 (E_RNA) where: Base-Base interactions energy: -265.908 where: short stacking energy: -121.404 Base-Backbone interact. energy: -1.075 local terms energy: -178.549544 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -27.998 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -336.109799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.109799 (E_RNA) where: Base-Base interactions energy: -182.041 where: short stacking energy: -89.655 Base-Backbone interact. energy: -0.624 local terms energy: -153.444971 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -14.562 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -239.819174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.819174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.819174 (E_RNA) where: Base-Base interactions energy: -107.656 where: short stacking energy: -70.227 Base-Backbone interact. energy: 0.043 local terms energy: -132.205954 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -5.784 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -222.453410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.453410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.453410 (E_RNA) where: Base-Base interactions energy: -76.100 where: short stacking energy: -51.193 Base-Backbone interact. energy: 4.642 local terms energy: -150.995139 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: 2.130 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -189.442572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.442572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.442572 (E_RNA) where: Base-Base interactions energy: -54.646 where: short stacking energy: -39.519 Base-Backbone interact. energy: 0.056 local terms energy: -134.853021 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: 6.097 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -735.060422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.060422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.060422 (E_RNA) where: Base-Base interactions energy: -480.802 where: short stacking energy: -232.247 Base-Backbone interact. energy: 0.867 local terms energy: -255.124942 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -77.242 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -695.007516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.007516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.007516 (E_RNA) where: Base-Base interactions energy: -460.077 where: short stacking energy: -211.779 Base-Backbone interact. energy: -0.634 local terms energy: -234.296668 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -72.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -682.820416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.820416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.820416 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -202.799 Base-Backbone interact. energy: 0.077 local terms energy: -235.389245 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -71.052 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: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -591.555964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555964 (E_RNA) where: Base-Base interactions energy: -369.689 where: short stacking energy: -169.570 Base-Backbone interact. energy: 0.319 local terms energy: -222.185807 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -57.669 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -600.059932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.059932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059932 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -168.549 Base-Backbone interact. energy: -1.208 local terms energy: -214.633455 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -53.644 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -414.675946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.675946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.675946 (E_RNA) where: Base-Base interactions energy: -234.681 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.779 local terms energy: -179.215474 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -31.862 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -285.742697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.742697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.742697 (E_RNA) where: Base-Base interactions energy: -142.339 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.869 local terms energy: -142.534633 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -7.405 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: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -277.940495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.940495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.940495 (E_RNA) where: Base-Base interactions energy: -137.047 where: short stacking energy: -77.051 Base-Backbone interact. energy: -0.254 local terms energy: -140.639050 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -7.612 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -211.604297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.604297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.604297 (E_RNA) where: Base-Base interactions energy: -65.872 where: short stacking energy: -45.176 Base-Backbone interact. energy: 0.971 local terms energy: -146.703990 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: 3.578 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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -188.778383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.778383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.778383 (E_RNA) where: Base-Base interactions energy: -78.969 where: short stacking energy: -59.214 Base-Backbone interact. energy: -1.678 local terms energy: -108.131167 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -18.807 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: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -721.769251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.769251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.769251 (E_RNA) where: Base-Base interactions energy: -460.307 where: short stacking energy: -222.937 Base-Backbone interact. energy: 0.342 local terms energy: -261.804184 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -700.224990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.224990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.224990 (E_RNA) where: Base-Base interactions energy: -451.111 where: short stacking energy: -200.145 Base-Backbone interact. energy: -0.093 local terms energy: -249.021353 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -67.414 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: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -676.509996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.509996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.509996 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -201.811 Base-Backbone interact. energy: -0.020 local terms energy: -229.489958 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -68.659 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: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -608.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593502 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.445 local terms energy: -220.854355 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -55.228 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -572.810290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810290 (E_RNA) where: Base-Base interactions energy: -375.717 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.184 local terms energy: -196.909918 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -42.332 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: 455 Temperature: 1.150000 Total energy: -367.360885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.360885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.360885 (E_RNA) where: Base-Base interactions energy: -197.753 where: short stacking energy: -101.133 Base-Backbone interact. energy: -0.727 local terms energy: -168.880694 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -24.646 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -305.190214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.190214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.190214 (E_RNA) where: Base-Base interactions energy: -146.815 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.719 local terms energy: -157.655466 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -263.590019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.590019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.590019 (E_RNA) where: Base-Base interactions energy: -118.439 where: short stacking energy: -62.200 Base-Backbone interact. energy: 0.351 local terms energy: -145.501254 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -4.232 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -193.226427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.226427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.226427 (E_RNA) where: Base-Base interactions energy: -73.094 where: short stacking energy: -39.172 Base-Backbone interact. energy: -0.726 local terms energy: -119.405637 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: 8.064 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -186.701725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.701725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.701725 (E_RNA) where: Base-Base interactions energy: -61.432 where: short stacking energy: -47.165 Base-Backbone interact. energy: 0.113 local terms energy: -125.382748 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.284 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -707.546594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.546594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.546594 (E_RNA) where: Base-Base interactions energy: -455.278 where: short stacking energy: -215.632 Base-Backbone interact. energy: -1.471 local terms energy: -250.797615 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -72.025 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: 456 Temperature: 0.950000 Total energy: -693.167355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.167355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.167355 (E_RNA) where: Base-Base interactions energy: -465.911 where: short stacking energy: -198.077 Base-Backbone interact. energy: 0.071 local terms energy: -227.327524 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -69.262 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: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -672.645126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.645126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.645126 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -201.083 Base-Backbone interact. energy: 1.854 local terms energy: -229.661205 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -66.284 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: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -602.483676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483676 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -172.557 Base-Backbone interact. energy: 0.176 local terms energy: -219.700381 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -55.803 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -570.075211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.075211 (E_RNA) where: Base-Base interactions energy: -364.314 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.476 local terms energy: -205.284981 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -33.724 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -375.474337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.474337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.474337 (E_RNA) where: Base-Base interactions energy: -207.083 where: short stacking energy: -107.732 Base-Backbone interact. energy: -0.476 local terms energy: -167.914714 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -34.609 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -294.308003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.308003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.308003 (E_RNA) where: Base-Base interactions energy: -133.244 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.581 local terms energy: -160.483021 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -6.156 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -268.245151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.245151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.245151 (E_RNA) where: Base-Base interactions energy: -109.270 where: short stacking energy: -72.271 Base-Backbone interact. energy: -1.945 local terms energy: -157.030471 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -12.467 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -217.664946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.664946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.664946 (E_RNA) where: Base-Base interactions energy: -82.574 where: short stacking energy: -64.560 Base-Backbone interact. energy: 0.298 local terms energy: -135.389164 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -5.924 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -181.016718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.016718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.016718 (E_RNA) where: Base-Base interactions energy: -59.303 where: short stacking energy: -39.089 Base-Backbone interact. energy: -0.021 local terms energy: -121.691875 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: 16.461 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: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -711.169177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.169177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.169177 (E_RNA) where: Base-Base interactions energy: -457.804 where: short stacking energy: -195.575 Base-Backbone interact. energy: -0.281 local terms energy: -253.083883 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -70.420 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: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -690.086945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.086945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.086945 (E_RNA) where: Base-Base interactions energy: -449.120 where: short stacking energy: -197.294 Base-Backbone interact. energy: -0.594 local terms energy: -240.372951 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -32.822 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: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -681.093420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.093420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.093420 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -192.595 Base-Backbone interact. energy: -0.675 local terms energy: -240.224311 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -64.916 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: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -586.480715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480715 (E_RNA) where: Base-Base interactions energy: -370.884 where: short stacking energy: -155.337 Base-Backbone interact. energy: -2.480 local terms energy: -213.116738 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -48.856 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -560.487966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.487966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487966 (E_RNA) where: Base-Base interactions energy: -361.860 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.620 local terms energy: -198.007886 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -42.975 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -394.681738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.681738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.681738 (E_RNA) where: Base-Base interactions energy: -209.565 where: short stacking energy: -120.649 Base-Backbone interact. energy: -2.056 local terms energy: -183.059967 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -33.696 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -300.829097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.829097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.829097 (E_RNA) where: Base-Base interactions energy: -139.197 where: short stacking energy: -78.494 Base-Backbone interact. energy: -0.594 local terms energy: -161.038654 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -12.597 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -297.359305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.359305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.359305 (E_RNA) where: Base-Base interactions energy: -148.915 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.321 local terms energy: -148.123213 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -3.711 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: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -217.177187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.177187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.177187 (E_RNA) where: Base-Base interactions energy: -87.459 where: short stacking energy: -47.724 Base-Backbone interact. energy: -1.250 local terms energy: -128.468495 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: 10.189 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -196.326875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.326875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.326875 (E_RNA) where: Base-Base interactions energy: -75.598 where: short stacking energy: -57.748 Base-Backbone interact. energy: 0.198 local terms energy: -120.926803 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: 1.960 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -715.147389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.147389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.147389 (E_RNA) where: Base-Base interactions energy: -459.086 where: short stacking energy: -202.582 Base-Backbone interact. energy: -0.318 local terms energy: -255.743503 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -683.689427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.689427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.689427 (E_RNA) where: Base-Base interactions energy: -451.011 where: short stacking energy: -204.527 Base-Backbone interact. energy: 0.279 local terms energy: -232.957031 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -63.541 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: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -711.072453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.072453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.072453 (E_RNA) where: Base-Base interactions energy: -469.251 where: short stacking energy: -207.637 Base-Backbone interact. energy: -0.494 local terms energy: -241.327554 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -71.228 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: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -617.455552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.455552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.455552 (E_RNA) where: Base-Base interactions energy: -405.740 where: short stacking energy: -189.624 Base-Backbone interact. energy: 0.813 local terms energy: -212.528786 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -65.836 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: 458 Temperature: 1.100000 Total energy: -583.107946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107946 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.577 local terms energy: -194.026547 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -57.060 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: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -371.882573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.882573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.882573 (E_RNA) where: Base-Base interactions energy: -207.554 where: short stacking energy: -89.138 Base-Backbone interact. energy: -0.792 local terms energy: -163.536499 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -20.842 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -346.763108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.763108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.763108 (E_RNA) where: Base-Base interactions energy: -187.164 where: short stacking energy: -87.054 Base-Backbone interact. energy: 0.663 local terms energy: -160.262943 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -240.276826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.276826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.276826 (E_RNA) where: Base-Base interactions energy: -99.978 where: short stacking energy: -56.813 Base-Backbone interact. energy: -0.293 local terms energy: -140.004924 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -5.330 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -217.729508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.729508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.729508 (E_RNA) where: Base-Base interactions energy: -87.815 where: short stacking energy: -45.653 Base-Backbone interact. energy: -0.535 local terms energy: -129.379488 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -197.754030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.754030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.754030 (E_RNA) where: Base-Base interactions energy: -59.390 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.658 local terms energy: -137.705526 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: 3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -730.364999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.364999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.364999 (E_RNA) where: Base-Base interactions energy: -477.695 where: short stacking energy: -210.398 Base-Backbone interact. energy: -0.072 local terms energy: -252.597255 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -71.077 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -700.714341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.714341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.714341 (E_RNA) where: Base-Base interactions energy: -462.615 where: short stacking energy: -211.019 Base-Backbone interact. energy: -0.464 local terms energy: -237.634886 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -72.988 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -695.040349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.040349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.040349 (E_RNA) where: Base-Base interactions energy: -454.135 where: short stacking energy: -187.096 Base-Backbone interact. energy: -0.730 local terms energy: -240.175459 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -60.180 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -609.965527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.965527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.965527 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -167.681 Base-Backbone interact. energy: 0.696 local terms energy: -229.305102 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -57.858 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -609.412350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.412350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412350 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -181.458 Base-Backbone interact. energy: -0.390 local terms energy: -207.891021 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -57.094 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -368.745824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.745824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745824 (E_RNA) where: Base-Base interactions energy: -212.782 where: short stacking energy: -100.089 Base-Backbone interact. energy: 3.381 local terms energy: -159.344773 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -21.812 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -321.545689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.545689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.545689 (E_RNA) where: Base-Base interactions energy: -173.175 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.251 local terms energy: -148.119690 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -8.288 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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -261.988367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.988367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.988367 (E_RNA) where: Base-Base interactions energy: -115.139 where: short stacking energy: -80.387 Base-Backbone interact. energy: 0.659 local terms energy: -147.508829 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -1.906 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -219.013150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.013150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.013150 (E_RNA) where: Base-Base interactions energy: -78.465 where: short stacking energy: -65.779 Base-Backbone interact. energy: -2.324 local terms energy: -138.223702 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -9.841 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -179.267393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.267393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.267393 (E_RNA) where: Base-Base interactions energy: -63.952 where: short stacking energy: -39.167 Base-Backbone interact. energy: -1.365 local terms energy: -113.950690 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -13.162 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -715.040588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.040588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.040588 (E_RNA) where: Base-Base interactions energy: -455.861 where: short stacking energy: -213.398 Base-Backbone interact. energy: 0.728 local terms energy: -259.907675 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -69.227 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: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -694.230201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.230201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.230201 (E_RNA) where: Base-Base interactions energy: -446.221 where: short stacking energy: -197.803 Base-Backbone interact. energy: 1.669 local terms energy: -249.678295 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -67.036 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: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -672.371780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.371780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.371780 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -183.715 Base-Backbone interact. energy: -0.378 local terms energy: -232.850948 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -61.691 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: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -574.647958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.647958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647958 (E_RNA) where: Base-Base interactions energy: -384.547 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.522 local terms energy: -189.578581 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -44.879 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -579.905742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.905742 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.468 local terms energy: -207.700221 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -52.222 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -354.148067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.148067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.148067 (E_RNA) where: Base-Base interactions energy: -191.956 where: short stacking energy: -105.819 Base-Backbone interact. energy: 0.804 local terms energy: -162.995300 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -23.191 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -290.977051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.977051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.977051 (E_RNA) where: Base-Base interactions energy: -148.521 where: short stacking energy: -100.563 Base-Backbone interact. energy: -1.550 local terms energy: -140.905621 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -9.848 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: 460 Temperature: 1.250000 Total energy: -289.076514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.076514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.076514 (E_RNA) where: Base-Base interactions energy: -154.126 where: short stacking energy: -88.772 Base-Backbone interact. energy: 2.386 local terms energy: -137.336428 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -9.499 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: 460 Temperature: 1.300000 Total energy: -194.793631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.793631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.793631 (E_RNA) where: Base-Base interactions energy: -48.124 where: short stacking energy: -45.775 Base-Backbone interact. energy: 0.456 local terms energy: -147.125003 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -16.647 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -210.980033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.980033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.980033 (E_RNA) where: Base-Base interactions energy: -95.399 where: short stacking energy: -43.031 Base-Backbone interact. energy: -3.307 local terms energy: -112.274123 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: 7.372 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -714.895700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.895700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.895700 (E_RNA) where: Base-Base interactions energy: -474.464 where: short stacking energy: -210.821 Base-Backbone interact. energy: -0.202 local terms energy: -240.229577 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -71.403 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -697.261865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.261865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.261865 (E_RNA) where: Base-Base interactions energy: -458.053 where: short stacking energy: -217.796 Base-Backbone interact. energy: -0.122 local terms energy: -239.086498 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -71.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -674.257836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.257836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.257836 (E_RNA) where: Base-Base interactions energy: -447.170 where: short stacking energy: -185.600 Base-Backbone interact. energy: -3.316 local terms energy: -223.771849 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -59.441 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: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -572.054761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054761 (E_RNA) where: Base-Base interactions energy: -359.906 where: short stacking energy: -151.796 Base-Backbone interact. energy: 5.930 local terms energy: -218.078397 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -45.087 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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -577.122480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.122480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122480 (E_RNA) where: Base-Base interactions energy: -350.175 where: short stacking energy: -159.436 Base-Backbone interact. energy: 1.042 local terms energy: -227.989248 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -54.845 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -364.731076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.731076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.731076 (E_RNA) where: Base-Base interactions energy: -200.410 where: short stacking energy: -99.445 Base-Backbone interact. energy: -0.552 local terms energy: -163.768766 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -17.253 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -282.138851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.138851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.138851 (E_RNA) where: Base-Base interactions energy: -118.659 where: short stacking energy: -70.336 Base-Backbone interact. energy: -2.066 local terms energy: -161.413786 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -15.691 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: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -269.600628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.600628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.600628 (E_RNA) where: Base-Base interactions energy: -120.883 where: short stacking energy: -67.036 Base-Backbone interact. energy: 7.148 local terms energy: -155.865552 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -6.208 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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -201.677373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.677373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.677373 (E_RNA) where: Base-Base interactions energy: -71.707 where: short stacking energy: -51.440 Base-Backbone interact. energy: -0.945 local terms energy: -129.025951 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -5.718 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -176.139661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.139661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.139661 (E_RNA) where: Base-Base interactions energy: -62.963 where: short stacking energy: -42.964 Base-Backbone interact. energy: 4.074 local terms energy: -117.250122 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: 5.225 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -734.943244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.943244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.943244 (E_RNA) where: Base-Base interactions energy: -485.380 where: short stacking energy: -218.142 Base-Backbone interact. energy: -0.388 local terms energy: -249.174814 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -66.161 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: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -709.563084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.563084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.563084 (E_RNA) where: Base-Base interactions energy: -450.599 where: short stacking energy: -204.751 Base-Backbone interact. energy: -0.317 local terms energy: -258.647144 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -70.991 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -665.176524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.176524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.176524 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -193.706 Base-Backbone interact. energy: -0.483 local terms energy: -224.269183 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -57.885 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: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -582.948102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948102 (E_RNA) where: Base-Base interactions energy: -383.237 where: short stacking energy: -147.807 Base-Backbone interact. energy: -1.025 local terms energy: -198.685929 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -42.210 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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -566.615319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615319 (E_RNA) where: Base-Base interactions energy: -360.354 where: short stacking energy: -151.851 Base-Backbone interact. energy: -1.266 local terms energy: -204.995278 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -49.536 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -358.476147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.476147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.476147 (E_RNA) where: Base-Base interactions energy: -182.551 where: short stacking energy: -101.437 Base-Backbone interact. energy: 1.454 local terms energy: -177.379136 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -22.731 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: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -286.809843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.809843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.809843 (E_RNA) where: Base-Base interactions energy: -131.900 where: short stacking energy: -82.972 Base-Backbone interact. energy: -0.391 local terms energy: -154.518368 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -15.684 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: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -261.410776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.410776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.410776 (E_RNA) where: Base-Base interactions energy: -106.874 where: short stacking energy: -65.390 Base-Backbone interact. energy: -1.206 local terms energy: -153.331420 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -4.148 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: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -203.359047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.359047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.359047 (E_RNA) where: Base-Base interactions energy: -70.359 where: short stacking energy: -57.893 Base-Backbone interact. energy: -1.785 local terms energy: -131.214661 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -4.403 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: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -182.833674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.833674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.833674 (E_RNA) where: Base-Base interactions energy: -58.875 where: short stacking energy: -47.956 Base-Backbone interact. energy: 0.187 local terms energy: -124.146016 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: 5.782 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: 463 Temperature: 0.900000 Total energy: -714.303372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.303372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.303372 (E_RNA) where: Base-Base interactions energy: -468.797 where: short stacking energy: -216.452 Base-Backbone interact. energy: -0.421 local terms energy: -245.085583 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -72.308 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: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -711.717595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.717595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.717595 (E_RNA) where: Base-Base interactions energy: -449.967 where: short stacking energy: -205.236 Base-Backbone interact. energy: -0.736 local terms energy: -261.014342 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -75.595 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: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -697.903446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.903446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.903446 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -192.006 Base-Backbone interact. energy: -0.892 local terms energy: -241.578740 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -68.177 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -632.990550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.990550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.990550 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -180.950 Base-Backbone interact. energy: -2.784 local terms energy: -222.765088 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -57.408 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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -578.068166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.068166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068166 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -173.800 Base-Backbone interact. energy: 1.433 local terms energy: -205.192765 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -56.258 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -293.750151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.750151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.750151 (E_RNA) where: Base-Base interactions energy: -130.857 where: short stacking energy: -72.414 Base-Backbone interact. energy: -1.190 local terms energy: -161.703250 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -14.054 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: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -342.387656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.387656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.387656 (E_RNA) where: Base-Base interactions energy: -183.797 where: short stacking energy: -95.110 Base-Backbone interact. energy: 1.702 local terms energy: -160.292683 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -15.226 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -228.208551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.208551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.208551 (E_RNA) where: Base-Base interactions energy: -102.422 where: short stacking energy: -45.336 Base-Backbone interact. energy: -1.031 local terms energy: -124.755272 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: 5.986 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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -216.916858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.916858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.916858 (E_RNA) where: Base-Base interactions energy: -87.767 where: short stacking energy: -52.168 Base-Backbone interact. energy: -0.292 local terms energy: -128.857632 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -19.686 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: 463 Temperature: 1.350000 Total energy: -194.271954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.271954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.271954 (E_RNA) where: Base-Base interactions energy: -71.975 where: short stacking energy: -51.405 Base-Backbone interact. energy: 1.364 local terms energy: -123.660353 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: 3.931 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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -731.701469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.701469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.701469 (E_RNA) where: Base-Base interactions energy: -468.428 where: short stacking energy: -221.575 Base-Backbone interact. energy: -0.456 local terms energy: -262.817511 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -78.427 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -714.422333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.422333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.422333 (E_RNA) where: Base-Base interactions energy: -469.953 where: short stacking energy: -206.985 Base-Backbone interact. energy: -1.348 local terms energy: -243.120876 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -73.430 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: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -690.534088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.534088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.534088 (E_RNA) where: Base-Base interactions energy: -473.568 where: short stacking energy: -209.013 Base-Backbone interact. energy: -0.206 local terms energy: -216.759970 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -62.228 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -599.535829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535829 (E_RNA) where: Base-Base interactions energy: -371.047 where: short stacking energy: -150.602 Base-Backbone interact. energy: -1.230 local terms energy: -227.259235 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -45.832 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -586.052465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.052465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052465 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.084 local terms energy: -206.071482 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -56.817 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -300.175928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.175928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.175928 (E_RNA) where: Base-Base interactions energy: -136.989 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.449 local terms energy: -162.738134 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -328.262136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.262136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.262136 (E_RNA) where: Base-Base interactions energy: -163.286 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.799 local terms energy: -164.178037 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -260.928524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.928524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.928524 (E_RNA) where: Base-Base interactions energy: -136.399 where: short stacking energy: -71.725 Base-Backbone interact. energy: 2.532 local terms energy: -127.061921 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -205.290664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.290664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.290664 (E_RNA) where: Base-Base interactions energy: -67.182 where: short stacking energy: -61.395 Base-Backbone interact. energy: -2.192 local terms energy: -135.915735 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: 0.562 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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -181.194358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.194358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.194358 (E_RNA) where: Base-Base interactions energy: -61.862 where: short stacking energy: -40.178 Base-Backbone interact. energy: -1.044 local terms energy: -118.288595 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: 9.976 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -715.036700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.036700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.036700 (E_RNA) where: Base-Base interactions energy: -461.028 where: short stacking energy: -200.971 Base-Backbone interact. energy: 0.262 local terms energy: -254.270989 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -68.808 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -706.401930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.401930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.401930 (E_RNA) where: Base-Base interactions energy: -462.914 where: short stacking energy: -193.779 Base-Backbone interact. energy: -1.438 local terms energy: -242.049785 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -672.343837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.343837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.343837 (E_RNA) where: Base-Base interactions energy: -449.128 where: short stacking energy: -196.141 Base-Backbone interact. energy: -0.165 local terms energy: -223.051536 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -60.204 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: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -621.722526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.722526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.722526 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.225 local terms energy: -221.905640 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -63.215 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: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -559.323098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.323098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.323098 (E_RNA) where: Base-Base interactions energy: -364.204 where: short stacking energy: -150.900 Base-Backbone interact. energy: 2.229 local terms energy: -197.348442 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -42.081 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -367.781952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.781952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.781952 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.969 local terms energy: -167.458771 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -21.772 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -285.436121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.436121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.436121 (E_RNA) where: Base-Base interactions energy: -137.873 where: short stacking energy: -64.594 Base-Backbone interact. energy: 2.051 local terms energy: -149.614440 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -5.177 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -227.142189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.142189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.142189 (E_RNA) where: Base-Base interactions energy: -76.289 where: short stacking energy: -47.377 Base-Backbone interact. energy: -1.376 local terms energy: -149.477631 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -1.515 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -200.127929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.127929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.127929 (E_RNA) where: Base-Base interactions energy: -61.301 where: short stacking energy: -48.633 Base-Backbone interact. energy: -0.462 local terms energy: -138.365439 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: 8.381 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: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -187.068479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.068479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.068479 (E_RNA) where: Base-Base interactions energy: -49.479 where: short stacking energy: -41.507 Base-Backbone interact. energy: -0.535 local terms energy: -137.054501 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -3.317 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -721.301463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.301463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.301463 (E_RNA) where: Base-Base interactions energy: -460.199 where: short stacking energy: -188.587 Base-Backbone interact. energy: 0.005 local terms energy: -261.106955 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -65.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -701.488830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.488830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.488830 (E_RNA) where: Base-Base interactions energy: -453.699 where: short stacking energy: -197.326 Base-Backbone interact. energy: -0.160 local terms energy: -247.629587 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -66.849 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -652.791243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.791243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.791243 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -184.538 Base-Backbone interact. energy: -0.704 local terms energy: -232.693274 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -61.616 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -653.766435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.766435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.766435 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -194.214 Base-Backbone interact. energy: -0.283 local terms energy: -223.850348 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -69.815 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -564.861499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.861499 (E_RNA) where: Base-Base interactions energy: -361.285 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.091 local terms energy: -203.484770 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -44.769 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -391.183154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.183154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.183154 (E_RNA) where: Base-Base interactions energy: -210.992 where: short stacking energy: -122.239 Base-Backbone interact. energy: -1.180 local terms energy: -179.011817 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -26.014 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: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -309.503622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.503622 (E_RNA) where: Base-Base interactions energy: -153.295 where: short stacking energy: -99.841 Base-Backbone interact. energy: 0.781 local terms energy: -156.989798 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -261.321266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.321266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.321266 (E_RNA) where: Base-Base interactions energy: -119.461 where: short stacking energy: -80.595 Base-Backbone interact. energy: -2.723 local terms energy: -139.137069 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -9.707 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: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -201.465122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.465122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.465122 (E_RNA) where: Base-Base interactions energy: -69.695 where: short stacking energy: -61.112 Base-Backbone interact. energy: 1.206 local terms energy: -132.976120 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -3.772 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -210.079696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.079696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.079696 (E_RNA) where: Base-Base interactions energy: -87.674 where: short stacking energy: -43.246 Base-Backbone interact. energy: -1.266 local terms energy: -121.139222 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: 9.117 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: 467 Temperature: 0.900000 Total energy: -724.413389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.413389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.413389 (E_RNA) where: Base-Base interactions energy: -474.544 where: short stacking energy: -188.800 Base-Backbone interact. energy: -0.054 local terms energy: -249.815028 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -65.686 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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -713.472089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.472089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.472089 (E_RNA) where: Base-Base interactions energy: -468.611 where: short stacking energy: -215.798 Base-Backbone interact. energy: -1.906 local terms energy: -242.955457 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -71.120 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: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -649.842126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.842126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.842126 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -178.147 Base-Backbone interact. energy: -0.955 local terms energy: -227.617838 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -64.648 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: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -658.585351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.585351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.585351 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -184.776 Base-Backbone interact. energy: 2.021 local terms energy: -233.195998 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -560.909387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.909387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.909387 (E_RNA) where: Base-Base interactions energy: -350.225 where: short stacking energy: -154.419 Base-Backbone interact. energy: -2.123 local terms energy: -208.562037 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -47.111 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: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -407.406362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.406362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.406362 (E_RNA) where: Base-Base interactions energy: -239.525 where: short stacking energy: -96.631 Base-Backbone interact. energy: -0.758 local terms energy: -167.123204 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -17.035 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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -318.496636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.496636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.496636 (E_RNA) where: Base-Base interactions energy: -166.723 where: short stacking energy: -79.794 Base-Backbone interact. energy: -1.024 local terms energy: -150.749462 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -7.421 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -290.629114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.629114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.629114 (E_RNA) where: Base-Base interactions energy: -128.842 where: short stacking energy: -67.314 Base-Backbone interact. energy: -1.182 local terms energy: -160.605145 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -8.960 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -182.240383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.240383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.240383 (E_RNA) where: Base-Base interactions energy: -59.727 where: short stacking energy: -46.947 Base-Backbone interact. energy: -1.979 local terms energy: -120.535049 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: 8.670 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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -183.256667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.256667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.256667 (E_RNA) where: Base-Base interactions energy: -67.865 where: short stacking energy: -32.239 Base-Backbone interact. energy: 1.006 local terms energy: -116.397036 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: 14.696 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -724.685889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.685889 (E_RNA) where: Base-Base interactions energy: -475.217 where: short stacking energy: -211.664 Base-Backbone interact. energy: -1.107 local terms energy: -248.362048 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -69.839 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -697.328976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.328976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.328976 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -201.185 Base-Backbone interact. energy: -0.039 local terms energy: -256.276383 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -73.735 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -662.889213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.889213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.889213 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -191.824 Base-Backbone interact. energy: -0.574 local terms energy: -232.361765 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -64.553 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -621.822323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.822323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.822323 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -184.525 Base-Backbone interact. energy: -0.092 local terms energy: -216.315195 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -59.429 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -462.318360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.318360 (E_RNA) where: Base-Base interactions energy: -272.433 where: short stacking energy: -127.053 Base-Backbone interact. energy: -1.600 local terms energy: -188.285126 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -41.566 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -518.207709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.207709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.207709 (E_RNA) where: Base-Base interactions energy: -333.027 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.967 local terms energy: -184.213517 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -35.014 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: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -332.093987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.093987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.093987 (E_RNA) where: Base-Base interactions energy: -162.205 where: short stacking energy: -79.953 Base-Backbone interact. energy: -0.556 local terms energy: -169.332493 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -19.592 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -200.201574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.201574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.201574 (E_RNA) where: Base-Base interactions energy: -75.046 where: short stacking energy: -53.706 Base-Backbone interact. energy: -0.054 local terms energy: -125.101138 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -3.881 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -192.968079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.968079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.968079 (E_RNA) where: Base-Base interactions energy: -62.291 where: short stacking energy: -51.127 Base-Backbone interact. energy: 2.658 local terms energy: -133.334810 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: 4.034 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: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -179.573939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.573939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.573939 (E_RNA) where: Base-Base interactions energy: -60.244 where: short stacking energy: -35.433 Base-Backbone interact. energy: -2.359 local terms energy: -116.970339 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: 6.264 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: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -742.618431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.618431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.618431 (E_RNA) where: Base-Base interactions energy: -486.838 where: short stacking energy: -220.088 Base-Backbone interact. energy: -0.074 local terms energy: -255.706726 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -75.442 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -699.540679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.540679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.540679 (E_RNA) where: Base-Base interactions energy: -462.637 where: short stacking energy: -214.536 Base-Backbone interact. energy: 1.686 local terms energy: -238.590059 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -72.795 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -677.433391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.433391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.433391 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -197.941 Base-Backbone interact. energy: -0.022 local terms energy: -239.700731 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -66.607 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: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -630.277898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.277898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.277898 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -175.651 Base-Backbone interact. energy: -0.354 local terms energy: -224.793478 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -65.606 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -466.186707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.186707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.186707 (E_RNA) where: Base-Base interactions energy: -279.717 where: short stacking energy: -125.586 Base-Backbone interact. energy: -2.175 local terms energy: -184.295054 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -29.592 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: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -521.083306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.083306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.083306 (E_RNA) where: Base-Base interactions energy: -343.641 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.917 local terms energy: -176.525095 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -40.034 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -311.120600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.120600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.120600 (E_RNA) where: Base-Base interactions energy: -154.365 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.712 local terms energy: -156.044251 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -15.537 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -241.565360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.565360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.565360 (E_RNA) where: Base-Base interactions energy: -100.862 where: short stacking energy: -59.863 Base-Backbone interact. energy: -1.643 local terms energy: -139.060519 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -7.180 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: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -195.314096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.314096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.314096 (E_RNA) where: Base-Base interactions energy: -59.479 where: short stacking energy: -52.785 Base-Backbone interact. energy: 1.443 local terms energy: -137.277890 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -183.523249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.523249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.523249 (E_RNA) where: Base-Base interactions energy: -83.396 where: short stacking energy: -39.734 Base-Backbone interact. energy: -0.835 local terms energy: -99.292878 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: 10.594 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -752.106605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.106605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.106605 (E_RNA) where: Base-Base interactions energy: -493.495 where: short stacking energy: -214.275 Base-Backbone interact. energy: -1.033 local terms energy: -257.578665 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -74.106 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: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -683.317907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.317907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.317907 (E_RNA) where: Base-Base interactions energy: -470.674 where: short stacking energy: -190.053 Base-Backbone interact. energy: -0.612 local terms energy: -212.031704 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -674.473327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.473327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.473327 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -188.744 Base-Backbone interact. energy: -0.911 local terms energy: -247.584657 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -68.282 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: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -637.150121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.150121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.150121 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -183.830 Base-Backbone interact. energy: -0.058 local terms energy: -224.362943 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -63.817 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: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -554.875688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875688 (E_RNA) where: Base-Base interactions energy: -349.340 where: short stacking energy: -156.308 Base-Backbone interact. energy: -3.332 local terms energy: -202.203122 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -47.905 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: 470 Temperature: 1.150000 Total energy: -430.739238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.739238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.739238 (E_RNA) where: Base-Base interactions energy: -256.239 where: short stacking energy: -125.212 Base-Backbone interact. energy: -1.087 local terms energy: -173.413857 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -280.832439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.832439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.832439 (E_RNA) where: Base-Base interactions energy: -144.443 where: short stacking energy: -70.783 Base-Backbone interact. energy: -1.659 local terms energy: -134.730304 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.310 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -230.600257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.600257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.600257 (E_RNA) where: Base-Base interactions energy: -90.032 where: short stacking energy: -48.803 Base-Backbone interact. energy: -0.644 local terms energy: -139.924342 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -0.524 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -199.657363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.657363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.657363 (E_RNA) where: Base-Base interactions energy: -57.806 where: short stacking energy: -50.337 Base-Backbone interact. energy: -1.461 local terms energy: -140.390206 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -24.873 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: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -181.676298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.676298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.676298 (E_RNA) where: Base-Base interactions energy: -61.218 where: short stacking energy: -36.183 Base-Backbone interact. energy: -1.181 local terms energy: -119.277444 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: 11.930 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -733.267884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.267884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.267884 (E_RNA) where: Base-Base interactions energy: -488.312 where: short stacking energy: -211.864 Base-Backbone interact. energy: -0.272 local terms energy: -244.683126 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -69.175 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: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -689.582896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.582896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.582896 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -195.012 Base-Backbone interact. energy: -0.383 local terms energy: -250.411757 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -68.473 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: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -674.255814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.255814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.255814 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -217.592 Base-Backbone interact. energy: 0.593 local terms energy: -227.489831 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -64.957 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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -639.199142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.199142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.199142 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -189.482 Base-Backbone interact. energy: -0.370 local terms energy: -227.972510 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -35.136 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -592.302534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.302534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302534 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.798 local terms energy: -198.499721 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -47.269 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: 471 Temperature: 1.150000 Total energy: -398.409185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.409185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.409185 (E_RNA) where: Base-Base interactions energy: -220.469 where: short stacking energy: -96.154 Base-Backbone interact. energy: -0.833 local terms energy: -177.106882 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -20.496 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -291.428387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.428387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.428387 (E_RNA) where: Base-Base interactions energy: -142.941 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.058 local terms energy: -148.429299 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -17.504 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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -211.581028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.581028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.581028 (E_RNA) where: Base-Base interactions energy: -86.824 where: short stacking energy: -67.058 Base-Backbone interact. energy: 2.089 local terms energy: -126.846453 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -4.555 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -220.540508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.540508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.540508 (E_RNA) where: Base-Base interactions energy: -83.326 where: short stacking energy: -69.776 Base-Backbone interact. energy: -0.460 local terms energy: -136.754773 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -7.561 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: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -178.486586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.486586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.486586 (E_RNA) where: Base-Base interactions energy: -75.142 where: short stacking energy: -42.659 Base-Backbone interact. energy: 4.960 local terms energy: -108.304651 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: 10.256 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -722.660945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.660945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.660945 (E_RNA) where: Base-Base interactions energy: -462.962 where: short stacking energy: -210.441 Base-Backbone interact. energy: -0.314 local terms energy: -259.385201 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -71.675 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: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -716.666579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.666579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.666579 (E_RNA) where: Base-Base interactions energy: -475.088 where: short stacking energy: -210.632 Base-Backbone interact. energy: -0.151 local terms energy: -241.427141 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -74.182 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: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -669.910444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.910444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.910444 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -187.952 Base-Backbone interact. energy: 0.643 local terms energy: -234.536084 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -30.951 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: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -636.854651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.854651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.854651 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -192.820 Base-Backbone interact. energy: -0.279 local terms energy: -223.925121 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -600.583929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.583929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583929 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -166.070 Base-Backbone interact. energy: -1.115 local terms energy: -208.891269 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -49.234 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: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -395.426266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.426266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.426266 (E_RNA) where: Base-Base interactions energy: -223.774 where: short stacking energy: -107.868 Base-Backbone interact. energy: 1.433 local terms energy: -173.085063 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -18.182 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -220.729831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.729831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.729831 (E_RNA) where: Base-Base interactions energy: -76.817 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.721 local terms energy: -143.191957 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -19.380 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: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -260.536967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.536967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536967 (E_RNA) where: Base-Base interactions energy: -111.659 where: short stacking energy: -61.699 Base-Backbone interact. energy: -0.924 local terms energy: -147.953626 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: 0.471 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: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -194.143261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.143261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.143261 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -41.562 Base-Backbone interact. energy: -0.953 local terms energy: -148.622489 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: 1.249 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: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -182.309854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.309854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.309854 (E_RNA) where: Base-Base interactions energy: -51.768 where: short stacking energy: -30.892 Base-Backbone interact. energy: -1.455 local terms energy: -129.086491 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: 7.300 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -716.595365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.595365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.595365 (E_RNA) where: Base-Base interactions energy: -472.934 where: short stacking energy: -204.784 Base-Backbone interact. energy: -1.216 local terms energy: -242.444642 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -71.981 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: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -713.443871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.443871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.443871 (E_RNA) where: Base-Base interactions energy: -481.125 where: short stacking energy: -209.938 Base-Backbone interact. energy: -1.354 local terms energy: -230.964681 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -64.755 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: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -658.736019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.736019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.736019 (E_RNA) where: Base-Base interactions energy: -444.167 where: short stacking energy: -182.931 Base-Backbone interact. energy: -1.057 local terms energy: -213.511895 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -54.769 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: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -660.569494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.569494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.569494 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -198.906 Base-Backbone interact. energy: -0.298 local terms energy: -227.676613 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -71.547 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: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -537.971711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.971711 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.463 local terms energy: -194.378358 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -43.392 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: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -399.591777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.591777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.591777 (E_RNA) where: Base-Base interactions energy: -212.473 where: short stacking energy: -120.341 Base-Backbone interact. energy: 1.283 local terms energy: -188.401901 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -33.904 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: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -217.243851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.243851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.243851 (E_RNA) where: Base-Base interactions energy: -77.855 where: short stacking energy: -48.619 Base-Backbone interact. energy: -0.846 local terms energy: -138.542561 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 4.337 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -209.018904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.018904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.018904 (E_RNA) where: Base-Base interactions energy: -67.710 where: short stacking energy: -58.151 Base-Backbone interact. energy: 1.643 local terms energy: -142.952376 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -13.305 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -222.285283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.285283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.285283 (E_RNA) where: Base-Base interactions energy: -89.372 where: short stacking energy: -53.594 Base-Backbone interact. energy: 0.360 local terms energy: -133.273228 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: 2.612 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -182.050278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.050278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.050278 (E_RNA) where: Base-Base interactions energy: -64.686 where: short stacking energy: -36.792 Base-Backbone interact. energy: -1.631 local terms energy: -115.733679 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: 1.558 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: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -719.535098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.535098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.535098 (E_RNA) where: Base-Base interactions energy: -465.518 where: short stacking energy: -204.470 Base-Backbone interact. energy: -0.636 local terms energy: -253.381030 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -69.000 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: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -720.316640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.316640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.316640 (E_RNA) where: Base-Base interactions energy: -472.176 where: short stacking energy: -208.657 Base-Backbone interact. energy: -1.685 local terms energy: -246.455602 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -75.262 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: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -693.645190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.645190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.645190 (E_RNA) where: Base-Base interactions energy: -446.855 where: short stacking energy: -199.701 Base-Backbone interact. energy: 1.612 local terms energy: -248.402290 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -69.717 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: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -637.428928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.428928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.428928 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -180.359 Base-Backbone interact. energy: -0.559 local terms energy: -234.172750 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -561.346121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.346121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.346121 (E_RNA) where: Base-Base interactions energy: -361.051 where: short stacking energy: -173.198 Base-Backbone interact. energy: -1.610 local terms energy: -198.685426 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -52.542 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: 474 Temperature: 1.150000 Total energy: -393.359046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.359046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.359046 (E_RNA) where: Base-Base interactions energy: -215.981 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.152 local terms energy: -177.226900 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -29.948 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -224.976393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.976393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.976393 (E_RNA) where: Base-Base interactions energy: -89.050 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.379 local terms energy: -135.547333 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: 3.355 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -220.157772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.157772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.157772 (E_RNA) where: Base-Base interactions energy: -74.890 where: short stacking energy: -62.203 Base-Backbone interact. energy: -1.264 local terms energy: -144.004104 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -2.125 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -188.683117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.683117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.683117 (E_RNA) where: Base-Base interactions energy: -58.825 where: short stacking energy: -45.337 Base-Backbone interact. energy: 1.044 local terms energy: -130.901923 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: 20.330 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: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -191.831421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.831421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.831421 (E_RNA) where: Base-Base interactions energy: -57.043 where: short stacking energy: -42.721 Base-Backbone interact. energy: 2.536 local terms energy: -137.324123 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -25.353 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: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -717.685626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.685626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.685626 (E_RNA) where: Base-Base interactions energy: -464.775 where: short stacking energy: -195.852 Base-Backbone interact. energy: -0.557 local terms energy: -252.352866 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -74.409 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -703.512859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.512859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.512859 (E_RNA) where: Base-Base interactions energy: -454.052 where: short stacking energy: -205.455 Base-Backbone interact. energy: 2.587 local terms energy: -252.047801 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -679.317293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.317293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.317293 (E_RNA) where: Base-Base interactions energy: -449.997 where: short stacking energy: -195.332 Base-Backbone interact. energy: -0.236 local terms energy: -229.084259 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -66.440 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -637.777408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.777408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.777408 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -182.361 Base-Backbone interact. energy: 0.691 local terms energy: -219.026412 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -55.312 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -560.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.101036 (E_RNA) where: Base-Base interactions energy: -345.700 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.614 local terms energy: -213.786788 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -43.993 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: 475 Temperature: 1.150000 Total energy: -384.177895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.177895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.177895 (E_RNA) where: Base-Base interactions energy: -192.993 where: short stacking energy: -117.753 Base-Backbone interact. energy: -1.162 local terms energy: -190.022825 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -32.563 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -246.485499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.485499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.485499 (E_RNA) where: Base-Base interactions energy: -109.268 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.383 local terms energy: -136.834296 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: 7.639 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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -221.641323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.641323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.641323 (E_RNA) where: Base-Base interactions energy: -87.649 where: short stacking energy: -60.457 Base-Backbone interact. energy: 0.771 local terms energy: -134.763915 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -10.251 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -202.121963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.121963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.121963 (E_RNA) where: Base-Base interactions energy: -93.844 where: short stacking energy: -47.765 Base-Backbone interact. energy: -0.280 local terms energy: -107.998471 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -0.460 tors. eta vs tors. theta energy: -3.165 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: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -176.241649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.241649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.241649 (E_RNA) where: Base-Base interactions energy: -66.624 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.725 local terms energy: -108.892371 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: 2.094 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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -723.701678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.701678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.701678 (E_RNA) where: Base-Base interactions energy: -481.541 where: short stacking energy: -203.866 Base-Backbone interact. energy: 1.080 local terms energy: -243.240521 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -65.765 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -697.664726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.664726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.664726 (E_RNA) where: Base-Base interactions energy: -448.639 where: short stacking energy: -216.905 Base-Backbone interact. energy: -0.508 local terms energy: -248.517819 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -75.482 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: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -691.945424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.945424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.945424 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -202.433 Base-Backbone interact. energy: -1.300 local terms energy: -246.183453 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -64.598 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: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -624.112734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.112734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.112734 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.086 local terms energy: -221.471439 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -55.158 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: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -536.490315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.490315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.490315 (E_RNA) where: Base-Base interactions energy: -338.609 where: short stacking energy: -141.493 Base-Backbone interact. energy: -1.025 local terms energy: -196.856979 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -40.389 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -379.707779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.707779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.707779 (E_RNA) where: Base-Base interactions energy: -205.942 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.974 local terms energy: -172.791851 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -19.484 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -220.373745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.373745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.373745 (E_RNA) where: Base-Base interactions energy: -79.111 where: short stacking energy: -48.721 Base-Backbone interact. energy: 1.384 local terms energy: -142.646778 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: 4.235 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: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -232.647100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.647100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.647100 (E_RNA) where: Base-Base interactions energy: -97.245 where: short stacking energy: -59.355 Base-Backbone interact. energy: 3.252 local terms energy: -138.653908 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -10.546 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -210.915790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.915790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.915790 (E_RNA) where: Base-Base interactions energy: -89.706 where: short stacking energy: -52.466 Base-Backbone interact. energy: -1.124 local terms energy: -120.085172 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -183.851675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.851675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.851675 (E_RNA) where: Base-Base interactions energy: -55.785 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.547 local terms energy: -127.519697 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: 1.303 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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -715.852354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.852354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.852354 (E_RNA) where: Base-Base interactions energy: -478.759 where: short stacking energy: -214.412 Base-Backbone interact. energy: -0.872 local terms energy: -236.221745 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -33.164 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: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -695.815383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.815383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.815383 (E_RNA) where: Base-Base interactions energy: -456.040 where: short stacking energy: -203.647 Base-Backbone interact. energy: -0.199 local terms energy: -239.576239 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -70.037 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: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -661.333685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.333685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.333685 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -200.262 Base-Backbone interact. energy: -1.064 local terms energy: -221.558043 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -27.047 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: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -604.311031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311031 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -182.240 Base-Backbone interact. energy: -0.289 local terms energy: -206.346736 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -50.373 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: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -526.908190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.908190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908190 (E_RNA) where: Base-Base interactions energy: -332.700 where: short stacking energy: -147.424 Base-Backbone interact. energy: -0.532 local terms energy: -193.675613 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -41.389 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: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -395.966869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.966869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966869 (E_RNA) where: Base-Base interactions energy: -204.771 where: short stacking energy: -103.376 Base-Backbone interact. energy: -0.904 local terms energy: -190.292457 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -28.318 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -221.346216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.346216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.346216 (E_RNA) where: Base-Base interactions energy: -83.509 where: short stacking energy: -71.078 Base-Backbone interact. energy: -1.229 local terms energy: -136.607729 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: 0.493 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: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -232.139904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.139904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.139904 (E_RNA) where: Base-Base interactions energy: -92.235 where: short stacking energy: -69.584 Base-Backbone interact. energy: -1.782 local terms energy: -138.123711 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -23.736 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -208.334546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334546 (E_RNA) where: Base-Base interactions energy: -81.236 where: short stacking energy: -58.242 Base-Backbone interact. energy: 1.545 local terms energy: -128.643471 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: 5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -197.545469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.545469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.545469 (E_RNA) where: Base-Base interactions energy: -90.693 where: short stacking energy: -41.164 Base-Backbone interact. energy: -1.122 local terms energy: -105.730161 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: 13.165 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: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -720.060711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.060711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.060711 (E_RNA) where: Base-Base interactions energy: -465.813 where: short stacking energy: -206.691 Base-Backbone interact. energy: -1.107 local terms energy: -253.140878 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -70.355 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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -703.842546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.842546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.842546 (E_RNA) where: Base-Base interactions energy: -456.235 where: short stacking energy: -205.498 Base-Backbone interact. energy: 0.111 local terms energy: -247.718798 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -70.284 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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -661.750028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.750028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.750028 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -205.754 Base-Backbone interact. energy: -0.300 local terms energy: -236.162579 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -67.538 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: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -592.725564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.725564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725564 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.970 local terms energy: -202.760789 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -40.898 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: 478 Temperature: 1.100000 Total energy: -546.896660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.896660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.896660 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -151.993 Base-Backbone interact. energy: 0.685 local terms energy: -185.536962 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -345.052072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.052072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.052072 (E_RNA) where: Base-Base interactions energy: -177.780 where: short stacking energy: -91.401 Base-Backbone interact. energy: -1.534 local terms energy: -165.738569 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -14.297 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -226.199683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.199683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.199683 (E_RNA) where: Base-Base interactions energy: -81.055 where: short stacking energy: -62.606 Base-Backbone interact. energy: -1.209 local terms energy: -143.935773 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: 1.848 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -238.762506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.762506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.762506 (E_RNA) where: Base-Base interactions energy: -87.212 where: short stacking energy: -80.747 Base-Backbone interact. energy: 1.169 local terms energy: -152.719314 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -10.526 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: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -199.200399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.200399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.200399 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -56.521 Base-Backbone interact. energy: -0.109 local terms energy: -131.793779 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -14.892 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -188.156291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.156291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.156291 (E_RNA) where: Base-Base interactions energy: -46.119 where: short stacking energy: -31.891 Base-Backbone interact. energy: -1.425 local terms energy: -140.611594 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -24.880 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -728.066286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.066286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.066286 (E_RNA) where: Base-Base interactions energy: -480.519 where: short stacking energy: -210.801 Base-Backbone interact. energy: -0.537 local terms energy: -247.009643 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -72.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -699.807463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.807463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.807463 (E_RNA) where: Base-Base interactions energy: -458.800 where: short stacking energy: -205.688 Base-Backbone interact. energy: 2.073 local terms energy: -243.079700 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -69.288 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -670.733045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.733045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.733045 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -188.692 Base-Backbone interact. energy: -0.872 local terms energy: -231.305635 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -66.928 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: 479 Temperature: 1.050000 Total energy: -557.084687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084687 (E_RNA) where: Base-Base interactions energy: -362.831 where: short stacking energy: -156.142 Base-Backbone interact. energy: -1.615 local terms energy: -192.638584 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -43.279 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -579.318934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318934 (E_RNA) where: Base-Base interactions energy: -380.216 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.715 local terms energy: -198.388457 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -41.476 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: 479 Temperature: 1.150000 Total energy: -379.960114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.960114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.960114 (E_RNA) where: Base-Base interactions energy: -208.937 where: short stacking energy: -105.231 Base-Backbone interact. energy: -1.226 local terms energy: -169.797435 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -19.685 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: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -232.476846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.476846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.476846 (E_RNA) where: Base-Base interactions energy: -106.514 where: short stacking energy: -74.106 Base-Backbone interact. energy: -2.645 local terms energy: -123.317738 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -8.343 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -219.961252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.961252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.961252 (E_RNA) where: Base-Base interactions energy: -80.256 where: short stacking energy: -54.693 Base-Backbone interact. energy: -1.921 local terms energy: -137.784897 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: 2.671 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: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -203.626646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.626646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.626646 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -40.681 Base-Backbone interact. energy: 1.093 local terms energy: -143.464512 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: 7.825 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: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -196.343731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.343731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.343731 (E_RNA) where: Base-Base interactions energy: -77.063 where: short stacking energy: -48.312 Base-Backbone interact. energy: 1.553 local terms energy: -120.833614 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: 3.814 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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -728.698530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.698530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.698530 (E_RNA) where: Base-Base interactions energy: -481.899 where: short stacking energy: -212.115 Base-Backbone interact. energy: -0.261 local terms energy: -246.538583 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -70.841 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -682.613327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.613327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.613327 (E_RNA) where: Base-Base interactions energy: -457.337 where: short stacking energy: -200.284 Base-Backbone interact. energy: -0.770 local terms energy: -224.505578 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -67.295 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: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -667.688614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.688614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.688614 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -192.861 Base-Backbone interact. energy: -0.342 local terms energy: -235.436102 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -61.623 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: 480 Temperature: 1.050000 Total energy: -576.782344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.782344 (E_RNA) where: Base-Base interactions energy: -359.666 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.841 local terms energy: -216.275255 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -585.308054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.308054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308054 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.588 local terms energy: -198.368556 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -44.379 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: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -379.497288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.497288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.497288 (E_RNA) where: Base-Base interactions energy: -198.773 where: short stacking energy: -121.265 Base-Backbone interact. energy: 2.479 local terms energy: -183.203353 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -32.866 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -243.080056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.080056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.080056 (E_RNA) where: Base-Base interactions energy: -85.273 where: short stacking energy: -78.280 Base-Backbone interact. energy: 6.369 local terms energy: -164.176127 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -8.868 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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -215.300897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.300897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.300897 (E_RNA) where: Base-Base interactions energy: -66.989 where: short stacking energy: -63.943 Base-Backbone interact. energy: -1.467 local terms energy: -146.844151 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -5.075 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -195.503187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.503187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.503187 (E_RNA) where: Base-Base interactions energy: -61.077 where: short stacking energy: -57.830 Base-Backbone interact. energy: -0.130 local terms energy: -134.296112 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -1.565 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: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -184.173069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.173069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.173069 (E_RNA) where: Base-Base interactions energy: -56.470 where: short stacking energy: -47.912 Base-Backbone interact. energy: -0.348 local terms energy: -127.355543 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: 4.525 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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -740.172454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.172454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.172454 (E_RNA) where: Base-Base interactions energy: -499.642 where: short stacking energy: -220.938 Base-Backbone interact. energy: -0.539 local terms energy: -239.990945 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -69.849 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -685.710483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.710483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.710483 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -210.463 Base-Backbone interact. energy: -0.778 local terms energy: -245.776228 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -70.011 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: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -640.860421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.860421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.860421 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -174.070 Base-Backbone interact. energy: -1.305 local terms energy: -220.810321 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -48.370 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -615.882212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.882212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.882212 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -173.199 Base-Backbone interact. energy: -0.229 local terms energy: -222.683269 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -57.408 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -544.483419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.483419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.483419 (E_RNA) where: Base-Base interactions energy: -353.603 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.697 local terms energy: -190.183799 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -42.311 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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -360.008806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.008806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.008806 (E_RNA) where: Base-Base interactions energy: -199.178 where: short stacking energy: -89.886 Base-Backbone interact. energy: -1.184 local terms energy: -159.646909 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -23.331 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -231.218098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.218098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.218098 (E_RNA) where: Base-Base interactions energy: -92.521 where: short stacking energy: -68.084 Base-Backbone interact. energy: 0.458 local terms energy: -139.155499 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: 0.923 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -204.637480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.637480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.637480 (E_RNA) where: Base-Base interactions energy: -70.522 where: short stacking energy: -64.648 Base-Backbone interact. energy: -1.254 local terms energy: -132.861549 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -3.884 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: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -204.389655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.389655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.389655 (E_RNA) where: Base-Base interactions energy: -67.506 where: short stacking energy: -42.452 Base-Backbone interact. energy: -0.032 local terms energy: -136.851319 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -4.215 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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -186.179129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.179129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.179129 (E_RNA) where: Base-Base interactions energy: -52.554 where: short stacking energy: -48.880 Base-Backbone interact. energy: -0.612 local terms energy: -133.013107 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: 4.192 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -732.191854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.191854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.191854 (E_RNA) where: Base-Base interactions energy: -478.074 where: short stacking energy: -213.584 Base-Backbone interact. energy: -0.282 local terms energy: -253.835752 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -72.872 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: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -681.791101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.791101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.791101 (E_RNA) where: Base-Base interactions energy: -456.096 where: short stacking energy: -203.144 Base-Backbone interact. energy: -0.338 local terms energy: -225.356569 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -29.797 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -643.656567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.656567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.656567 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -179.346 Base-Backbone interact. energy: -0.249 local terms energy: -222.407121 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -54.200 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -602.213561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.213561 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.525 local terms energy: -215.471551 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -52.045 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -571.190895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.190895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190895 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -179.335 Base-Backbone interact. energy: 0.070 local terms energy: -206.053354 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -389.496820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.496820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.496820 (E_RNA) where: Base-Base interactions energy: -209.844 where: short stacking energy: -107.785 Base-Backbone interact. energy: -0.505 local terms energy: -179.146928 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -31.694 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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -218.222184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.222184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.222184 (E_RNA) where: Base-Base interactions energy: -72.785 where: short stacking energy: -67.397 Base-Backbone interact. energy: -1.633 local terms energy: -143.804434 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: 1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -226.592205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.592205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.592205 (E_RNA) where: Base-Base interactions energy: -80.220 where: short stacking energy: -69.281 Base-Backbone interact. energy: -1.696 local terms energy: -144.676073 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -10.915 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: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -204.130153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.130153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.130153 (E_RNA) where: Base-Base interactions energy: -64.354 where: short stacking energy: -53.130 Base-Backbone interact. energy: -0.765 local terms energy: -139.010697 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -26.024 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -192.999405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.999405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.999405 (E_RNA) where: Base-Base interactions energy: -66.627 where: short stacking energy: -50.104 Base-Backbone interact. energy: 0.067 local terms energy: -126.439243 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: 2.725 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: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -737.229577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.229577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.229577 (E_RNA) where: Base-Base interactions energy: -479.586 where: short stacking energy: -207.270 Base-Backbone interact. energy: -1.000 local terms energy: -256.643507 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -71.833 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -662.105345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.105345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.105345 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -190.297 Base-Backbone interact. energy: 0.257 local terms energy: -230.761371 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -61.366 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: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -678.255889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.255889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.255889 (E_RNA) where: Base-Base interactions energy: -452.697 where: short stacking energy: -208.585 Base-Backbone interact. energy: -0.905 local terms energy: -224.653570 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -71.058 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: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -639.209686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.209686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.209686 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -173.887 Base-Backbone interact. energy: -1.131 local terms energy: -213.760258 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -55.940 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: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -548.331743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331743 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.186 local terms energy: -198.882895 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -46.343 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: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -434.233359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.233359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.233359 (E_RNA) where: Base-Base interactions energy: -260.878 where: short stacking energy: -134.251 Base-Backbone interact. energy: 5.803 local terms energy: -179.158719 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -27.269 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: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -272.524551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.524551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.524551 (E_RNA) where: Base-Base interactions energy: -124.257 where: short stacking energy: -53.729 Base-Backbone interact. energy: 0.488 local terms energy: -148.755263 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -1.489 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: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -229.594426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.594426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.594426 (E_RNA) where: Base-Base interactions energy: -94.571 where: short stacking energy: -45.944 Base-Backbone interact. energy: 0.987 local terms energy: -136.011194 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -2.172 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -201.332391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.332391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.332391 (E_RNA) where: Base-Base interactions energy: -55.435 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.499 local terms energy: -145.398909 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -31.586 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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -196.616964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.616964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.616964 (E_RNA) where: Base-Base interactions energy: -78.628 where: short stacking energy: -44.076 Base-Backbone interact. energy: -0.082 local terms energy: -117.906327 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: 10.085 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -726.008259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.008259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.008259 (E_RNA) where: Base-Base interactions energy: -473.925 where: short stacking energy: -214.499 Base-Backbone interact. energy: -0.815 local terms energy: -251.268289 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -71.023 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: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -684.415871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.415871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.415871 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.312 local terms energy: -242.203977 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -62.522 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: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -689.918640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.918640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.918640 (E_RNA) where: Base-Base interactions energy: -451.643 where: short stacking energy: -200.665 Base-Backbone interact. energy: -0.226 local terms energy: -238.049779 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -72.073 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: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -621.247681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.247681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.247681 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -179.522 Base-Backbone interact. energy: -0.404 local terms energy: -219.063011 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -55.543 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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -566.794212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794212 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.468 local terms energy: -206.525490 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -464.784032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.784032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.784032 (E_RNA) where: Base-Base interactions energy: -260.840 where: short stacking energy: -129.619 Base-Backbone interact. energy: -0.651 local terms energy: -203.292642 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -42.053 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -216.591913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.591913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.591913 (E_RNA) where: Base-Base interactions energy: -74.042 where: short stacking energy: -73.888 Base-Backbone interact. energy: 0.082 local terms energy: -142.632502 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -3.818 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: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -264.218763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.218763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.218763 (E_RNA) where: Base-Base interactions energy: -136.383 where: short stacking energy: -89.715 Base-Backbone interact. energy: -1.648 local terms energy: -126.187929 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -6.855 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: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -230.051949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.051949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.051949 (E_RNA) where: Base-Base interactions energy: -93.506 where: short stacking energy: -52.598 Base-Backbone interact. energy: -0.076 local terms energy: -136.469671 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -4.095 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: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -192.553257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.553257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.553257 (E_RNA) where: Base-Base interactions energy: -60.497 where: short stacking energy: -56.959 Base-Backbone interact. energy: -0.350 local terms energy: -131.705862 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -8.295 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: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -737.767574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.767574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.767574 (E_RNA) where: Base-Base interactions energy: -478.531 where: short stacking energy: -224.652 Base-Backbone interact. energy: 0.541 local terms energy: -259.777876 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -74.583 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -668.749252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.749252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.749252 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -200.435 Base-Backbone interact. energy: 0.006 local terms energy: -224.943161 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -68.406 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: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -686.654768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.654768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.654768 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -190.432 Base-Backbone interact. energy: -0.284 local terms energy: -247.620053 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -69.710 Dist. restrs. and SS energy: 0.000 (S_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: 485 Temperature: 1.050000 Total energy: -586.163932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163932 (E_RNA) where: Base-Base interactions energy: -388.201 where: short stacking energy: -165.188 Base-Backbone interact. energy: 1.645 local terms energy: -199.607503 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -49.696 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: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -536.549565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.549565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.549565 (E_RNA) where: Base-Base interactions energy: -340.239 where: short stacking energy: -148.480 Base-Backbone interact. energy: 2.391 local terms energy: -198.702130 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -41.688 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -464.386710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.386710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.386710 (E_RNA) where: Base-Base interactions energy: -290.946 where: short stacking energy: -139.015 Base-Backbone interact. energy: 0.062 local terms energy: -173.502665 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -38.886 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: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -248.802639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.802639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.802639 (E_RNA) where: Base-Base interactions energy: -97.858 where: short stacking energy: -46.108 Base-Backbone interact. energy: -2.234 local terms energy: -148.710200 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -1.541 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: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -210.054120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.054120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.054120 (E_RNA) where: Base-Base interactions energy: -72.032 where: short stacking energy: -69.916 Base-Backbone interact. energy: -0.468 local terms energy: -137.554031 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -8.195 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -241.630777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.630777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.630777 (E_RNA) where: Base-Base interactions energy: -107.158 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.138 local terms energy: -134.334460 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -10.686 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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -186.116868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.116868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.116868 (E_RNA) where: Base-Base interactions energy: -57.054 where: short stacking energy: -27.624 Base-Backbone interact. energy: 0.965 local terms energy: -130.027399 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: 9.600 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: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -756.805877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.805877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.805877 (E_RNA) where: Base-Base interactions energy: -490.048 where: short stacking energy: -211.961 Base-Backbone interact. energy: -1.125 local terms energy: -265.632888 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -73.519 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -667.492151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.492151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.492151 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -188.616 Base-Backbone interact. energy: -0.411 local terms energy: -229.944192 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -58.342 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: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -667.861287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.861287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.861287 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -188.752 Base-Backbone interact. energy: -0.094 local terms energy: -243.370679 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -67.266 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: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -590.857130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857130 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.392 local terms energy: -216.118807 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -56.888 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -535.947708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.947708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947708 (E_RNA) where: Base-Base interactions energy: -338.804 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.243 local terms energy: -196.901329 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -46.153 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: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -417.817176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.817176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.817176 (E_RNA) where: Base-Base interactions energy: -229.831 where: short stacking energy: -124.125 Base-Backbone interact. energy: -0.474 local terms energy: -187.512936 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -24.230 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: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -220.447950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.447950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.447950 (E_RNA) where: Base-Base interactions energy: -82.769 where: short stacking energy: -78.382 Base-Backbone interact. energy: 1.152 local terms energy: -138.830979 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -15.282 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -223.918430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.918430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.918430 (E_RNA) where: Base-Base interactions energy: -77.676 where: short stacking energy: -57.087 Base-Backbone interact. energy: 0.427 local terms energy: -146.669142 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -2.274 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -190.716477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.716477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.716477 (E_RNA) where: Base-Base interactions energy: -67.846 where: short stacking energy: -55.577 Base-Backbone interact. energy: -0.978 local terms energy: -121.892851 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: 3.862 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: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -218.585815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.585815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.585815 (E_RNA) where: Base-Base interactions energy: -109.514 where: short stacking energy: -61.235 Base-Backbone interact. energy: 3.547 local terms energy: -112.619029 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -12.933 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: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -753.734517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.734517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.734517 (E_RNA) where: Base-Base interactions energy: -493.202 where: short stacking energy: -221.254 Base-Backbone interact. energy: 0.700 local terms energy: -261.232786 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -75.242 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: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -669.645845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.645845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.645845 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -192.133 Base-Backbone interact. energy: -0.242 local terms energy: -237.907452 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -60.101 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: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -653.572125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.572125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.572125 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -186.923 Base-Backbone interact. energy: -0.155 local terms energy: -227.106879 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -62.397 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -602.874628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874628 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -161.404 Base-Backbone interact. energy: -2.567 local terms energy: -215.927186 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -52.086 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -537.830371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.830371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830371 (E_RNA) where: Base-Base interactions energy: -328.948 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.421 local terms energy: -208.460965 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -47.879 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -418.925939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.925939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.925939 (E_RNA) where: Base-Base interactions energy: -240.293 where: short stacking energy: -108.650 Base-Backbone interact. energy: 0.876 local terms energy: -179.508847 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -26.390 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: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -288.594836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.594836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.594836 (E_RNA) where: Base-Base interactions energy: -156.676 where: short stacking energy: -87.783 Base-Backbone interact. energy: -0.820 local terms energy: -131.098298 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -3.230 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: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -203.094068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.094068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.094068 (E_RNA) where: Base-Base interactions energy: -61.300 where: short stacking energy: -54.285 Base-Backbone interact. energy: -1.706 local terms energy: -140.088545 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: 5.616 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: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -201.801498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.801498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.801498 (E_RNA) where: Base-Base interactions energy: -70.708 where: short stacking energy: -43.353 Base-Backbone interact. energy: 0.078 local terms energy: -131.171005 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: 3.308 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: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -189.361857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.361857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.361857 (E_RNA) where: Base-Base interactions energy: -52.828 where: short stacking energy: -49.501 Base-Backbone interact. energy: 0.338 local terms energy: -136.872323 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: 10.067 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: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -748.694025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.694025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.694025 (E_RNA) where: Base-Base interactions energy: -485.159 where: short stacking energy: -215.298 Base-Backbone interact. energy: -1.516 local terms energy: -262.018983 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -75.379 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: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -674.268458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.268458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.268458 (E_RNA) where: Base-Base interactions energy: -449.513 where: short stacking energy: -183.164 Base-Backbone interact. energy: -1.048 local terms energy: -223.707362 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -31.350 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: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -636.223605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.223605 (E_RNA) where: Base-Base interactions energy: -417.160 where: short stacking energy: -178.017 Base-Backbone interact. energy: -0.803 local terms energy: -218.260423 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -54.335 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -604.599625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.599625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599625 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.231 local terms energy: -206.404875 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -52.502 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: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -522.339494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.339494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339494 (E_RNA) where: Base-Base interactions energy: -349.278 where: short stacking energy: -157.323 Base-Backbone interact. energy: -1.094 local terms energy: -171.967808 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -43.000 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: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -462.400441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.400441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.400441 (E_RNA) where: Base-Base interactions energy: -287.630 where: short stacking energy: -110.974 Base-Backbone interact. energy: -2.245 local terms energy: -172.524785 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -23.608 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: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -241.045850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.045850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.045850 (E_RNA) where: Base-Base interactions energy: -94.518 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.606 local terms energy: -145.921465 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -1.946 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: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -286.090659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.090659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.090659 (E_RNA) where: Base-Base interactions energy: -141.062 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.843 local terms energy: -144.185189 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -6.004 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -217.344073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.344073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.344073 (E_RNA) where: Base-Base interactions energy: -92.806 where: short stacking energy: -52.550 Base-Backbone interact. energy: -1.177 local terms energy: -123.360432 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: 1.675 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: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -186.885174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.885174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.885174 (E_RNA) where: Base-Base interactions energy: -55.863 where: short stacking energy: -29.367 Base-Backbone interact. energy: 1.266 local terms energy: -132.288845 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: 4.085 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: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -750.594602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.594602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.594602 (E_RNA) where: Base-Base interactions energy: -481.135 where: short stacking energy: -223.091 Base-Backbone interact. energy: -2.105 local terms energy: -267.354244 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -73.412 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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -691.886949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.886949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.886949 (E_RNA) where: Base-Base interactions energy: -458.211 where: short stacking energy: -205.055 Base-Backbone interact. energy: -0.072 local terms energy: -233.603766 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -74.055 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: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -654.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.182929 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -185.257 Base-Backbone interact. energy: -0.700 local terms energy: -218.520358 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -59.962 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -566.841046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841046 (E_RNA) where: Base-Base interactions energy: -366.268 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.345 local terms energy: -200.228102 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -50.807 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: 489 Temperature: 1.100000 Total energy: -545.183008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.183008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.183008 (E_RNA) where: Base-Base interactions energy: -346.736 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.479 local terms energy: -197.968089 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -44.778 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: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -440.738563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.738563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.738563 (E_RNA) where: Base-Base interactions energy: -282.487 where: short stacking energy: -127.781 Base-Backbone interact. energy: 2.816 local terms energy: -161.067924 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -27.391 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: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -227.927594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.927594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.927594 (E_RNA) where: Base-Base interactions energy: -64.121 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.687 local terms energy: -163.118673 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -10.486 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -251.469274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.469274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.469274 (E_RNA) where: Base-Base interactions energy: -95.430 where: short stacking energy: -63.861 Base-Backbone interact. energy: -0.198 local terms energy: -155.841681 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -4.742 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: 489 Temperature: 1.300000 Total energy: -270.543655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.543655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.543655 (E_RNA) where: Base-Base interactions energy: -118.082 where: short stacking energy: -63.319 Base-Backbone interact. energy: -1.624 local terms energy: -150.837601 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -0.762 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: 489 Temperature: 1.350000 Total energy: -187.410824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.410824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.410824 (E_RNA) where: Base-Base interactions energy: -58.056 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.357 local terms energy: -128.997296 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -752.535250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.535250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.535250 (E_RNA) where: Base-Base interactions energy: -496.486 where: short stacking energy: -218.991 Base-Backbone interact. energy: -2.094 local terms energy: -253.954444 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -81.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -700.906417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.906417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.906417 (E_RNA) where: Base-Base interactions energy: -461.460 where: short stacking energy: -204.359 Base-Backbone interact. energy: -0.276 local terms energy: -239.170461 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -74.139 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -651.348681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.348681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.348681 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -170.950 Base-Backbone interact. energy: 1.734 local terms energy: -224.182577 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -53.828 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -590.841846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.841846 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -167.210 Base-Backbone interact. energy: -1.758 local terms energy: -195.010102 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -560.431221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431221 (E_RNA) where: Base-Base interactions energy: -346.888 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.352 local terms energy: -213.191034 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -48.397 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: 490 Temperature: 1.150000 Total energy: -433.409833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.409833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.409833 (E_RNA) where: Base-Base interactions energy: -256.020 where: short stacking energy: -109.166 Base-Backbone interact. energy: -1.482 local terms energy: -175.907989 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -26.468 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -259.445774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.445774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.445774 (E_RNA) where: Base-Base interactions energy: -115.462 where: short stacking energy: -68.808 Base-Backbone interact. energy: -0.065 local terms energy: -143.919332 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -11.580 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: 490 Temperature: 1.250000 Total energy: -227.689249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689249 (E_RNA) where: Base-Base interactions energy: -116.657 where: short stacking energy: -48.943 Base-Backbone interact. energy: -2.178 local terms energy: -108.854493 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -7.810 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: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -243.840974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.840974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.840974 (E_RNA) where: Base-Base interactions energy: -104.374 where: short stacking energy: -60.942 Base-Backbone interact. energy: 4.353 local terms energy: -143.820117 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: 0.999 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: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -177.360125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.360125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.360125 (E_RNA) where: Base-Base interactions energy: -52.570 where: short stacking energy: -38.700 Base-Backbone interact. energy: 0.889 local terms energy: -125.679056 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: 4.826 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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -755.760932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.760932 (E_RNA) where: Base-Base interactions energy: -504.078 where: short stacking energy: -224.505 Base-Backbone interact. energy: 0.562 local terms energy: -252.245581 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -77.929 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -689.981453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.981453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.981453 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -195.772 Base-Backbone interact. energy: -0.299 local terms energy: -249.970747 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -65.825 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: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -672.258585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.258585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.258585 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -211.153 Base-Backbone interact. energy: -0.258 local terms energy: -228.413106 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -70.773 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: 491 Temperature: 1.050000 Total energy: -595.524458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524458 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -177.116 Base-Backbone interact. energy: 1.628 local terms energy: -216.901830 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -57.356 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: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -589.834969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834969 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -164.859 Base-Backbone interact. energy: -1.128 local terms energy: -213.722386 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -53.355 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -416.385712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.385712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.385712 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.817 local terms energy: -162.200111 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -26.117 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -267.770956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.770956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.770956 (E_RNA) where: Base-Base interactions energy: -126.466 where: short stacking energy: -70.370 Base-Backbone interact. energy: 1.611 local terms energy: -142.915492 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -6.024 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -273.810946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.810946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.810946 (E_RNA) where: Base-Base interactions energy: -129.175 where: short stacking energy: -86.912 Base-Backbone interact. energy: 0.009 local terms energy: -144.645185 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -6.064 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: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -197.259997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.259997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.259997 (E_RNA) where: Base-Base interactions energy: -56.666 where: short stacking energy: -45.023 Base-Backbone interact. energy: -0.992 local terms energy: -139.602513 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: 8.329 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: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -180.133565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.133565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.133565 (E_RNA) where: Base-Base interactions energy: -58.585 where: short stacking energy: -47.077 Base-Backbone interact. energy: 0.379 local terms energy: -121.927482 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: 5.451 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: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -748.895388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.895388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.895388 (E_RNA) where: Base-Base interactions energy: -500.260 where: short stacking energy: -213.166 Base-Backbone interact. energy: -0.243 local terms energy: -248.392257 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -73.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -684.163646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.163646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.163646 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -200.734 Base-Backbone interact. energy: -0.431 local terms energy: -246.423567 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -68.687 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: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -661.386369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.386369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.386369 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -183.598 Base-Backbone interact. energy: -0.936 local terms energy: -227.246764 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -62.380 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -555.493204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493204 (E_RNA) where: Base-Base interactions energy: -345.104 where: short stacking energy: -152.669 Base-Backbone interact. energy: 1.507 local terms energy: -211.896075 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -46.155 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: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -590.771421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771421 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.321 local terms energy: -207.429994 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -46.664 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: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -422.946123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.946123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.946123 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.817 local terms energy: -173.827197 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -26.166 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: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -353.854358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.854358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.854358 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -91.847 Base-Backbone interact. energy: -1.635 local terms energy: -158.511724 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -12.776 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -264.201588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.201588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.201588 (E_RNA) where: Base-Base interactions energy: -120.342 where: short stacking energy: -65.965 Base-Backbone interact. energy: -1.303 local terms energy: -142.556430 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -20.796 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -190.855731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.855731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.855731 (E_RNA) where: Base-Base interactions energy: -75.046 where: short stacking energy: -38.006 Base-Backbone interact. energy: 0.033 local terms energy: -115.842844 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: 3.604 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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -182.688850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.688850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.688850 (E_RNA) where: Base-Base interactions energy: -56.619 where: short stacking energy: -47.375 Base-Backbone interact. energy: -0.259 local terms energy: -125.810750 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: 6.462 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: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -753.015096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.015096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.015096 (E_RNA) where: Base-Base interactions energy: -494.659 where: short stacking energy: -219.331 Base-Backbone interact. energy: -1.197 local terms energy: -257.158616 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -79.238 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -718.596089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.596089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.596089 (E_RNA) where: Base-Base interactions energy: -464.760 where: short stacking energy: -205.127 Base-Backbone interact. energy: 0.021 local terms energy: -253.856889 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -63.884 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -675.457360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.457360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.457360 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -210.035 Base-Backbone interact. energy: -0.122 local terms energy: -233.113416 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -69.049 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: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -599.225945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225945 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.476 local terms energy: -214.082924 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -51.775 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: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -548.818753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818753 (E_RNA) where: Base-Base interactions energy: -351.857 where: short stacking energy: -151.930 Base-Backbone interact. energy: 3.099 local terms energy: -200.059973 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -41.885 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -386.711576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.711576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.711576 (E_RNA) where: Base-Base interactions energy: -197.899 where: short stacking energy: -101.591 Base-Backbone interact. energy: -1.483 local terms energy: -187.328999 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -26.438 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: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -300.889317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.889317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.889317 (E_RNA) where: Base-Base interactions energy: -144.249 where: short stacking energy: -81.025 Base-Backbone interact. energy: -1.028 local terms energy: -155.611965 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -16.807 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: 493 Temperature: 1.250000 Total energy: -297.553562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.553562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.553562 (E_RNA) where: Base-Base interactions energy: -133.675 where: short stacking energy: -77.072 Base-Backbone interact. energy: -2.962 local terms energy: -160.917055 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -16.659 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: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -203.635874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.635874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.635874 (E_RNA) where: Base-Base interactions energy: -63.533 where: short stacking energy: -51.030 Base-Backbone interact. energy: 2.466 local terms energy: -142.569043 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -26.176 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: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -198.181723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.181723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.181723 (E_RNA) where: Base-Base interactions energy: -60.393 where: short stacking energy: -43.410 Base-Backbone interact. energy: -1.013 local terms energy: -136.775409 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: 3.284 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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -744.983554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.983554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.983554 (E_RNA) where: Base-Base interactions energy: -498.550 where: short stacking energy: -237.206 Base-Backbone interact. energy: -0.535 local terms energy: -245.899004 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -713.937326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.937326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.937326 (E_RNA) where: Base-Base interactions energy: -471.898 where: short stacking energy: -199.622 Base-Backbone interact. energy: -0.145 local terms energy: -241.893700 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -68.730 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: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -702.001859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.001859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.001859 (E_RNA) where: Base-Base interactions energy: -460.234 where: short stacking energy: -199.183 Base-Backbone interact. energy: 1.512 local terms energy: -243.280440 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -66.004 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -595.259840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259840 (E_RNA) where: Base-Base interactions energy: -374.154 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.417 local terms energy: -220.689094 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -53.847 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: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -540.320379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.320379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.320379 (E_RNA) where: Base-Base interactions energy: -356.502 where: short stacking energy: -147.726 Base-Backbone interact. energy: -1.498 local terms energy: -182.320169 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -37.509 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: 494 Temperature: 1.150000 Total energy: -368.422416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.422416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.422416 (E_RNA) where: Base-Base interactions energy: -205.230 where: short stacking energy: -87.206 Base-Backbone interact. energy: 2.965 local terms energy: -166.157546 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -16.775 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -323.214532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.214532 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -84.786 Base-Backbone interact. energy: 0.065 local terms energy: -155.349005 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -15.188 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -296.765652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.765652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.765652 (E_RNA) where: Base-Base interactions energy: -152.341 where: short stacking energy: -85.183 Base-Backbone interact. energy: 0.708 local terms energy: -145.133091 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -197.653167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.653167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.653167 (E_RNA) where: Base-Base interactions energy: -57.943 where: short stacking energy: -46.196 Base-Backbone interact. energy: 0.585 local terms energy: -140.295046 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -1.753 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: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -180.457070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.457070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.457070 (E_RNA) where: Base-Base interactions energy: -65.056 where: short stacking energy: -40.186 Base-Backbone interact. energy: -0.476 local terms energy: -114.924410 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -12.607 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -751.029871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.029871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.029871 (E_RNA) where: Base-Base interactions energy: -496.076 where: short stacking energy: -229.293 Base-Backbone interact. energy: 0.538 local terms energy: -255.491190 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -81.091 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: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -698.527119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.527119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.527119 (E_RNA) where: Base-Base interactions energy: -467.923 where: short stacking energy: -205.608 Base-Backbone interact. energy: 0.748 local terms energy: -231.352763 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -68.638 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -681.773252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.773252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.773252 (E_RNA) where: Base-Base interactions energy: -450.322 where: short stacking energy: -186.345 Base-Backbone interact. energy: -0.422 local terms energy: -231.029108 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -611.568723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.568723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.568723 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.257 local terms energy: -209.020530 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -55.211 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: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -557.223326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223326 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.553 local terms energy: -201.847203 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -44.821 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: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -408.680128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.680128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.680128 (E_RNA) where: Base-Base interactions energy: -219.153 where: short stacking energy: -107.568 Base-Backbone interact. energy: -0.548 local terms energy: -188.979406 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -24.114 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: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -388.957782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.957782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.957782 (E_RNA) where: Base-Base interactions energy: -228.028 where: short stacking energy: -117.668 Base-Backbone interact. energy: -0.417 local terms energy: -160.512783 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -22.658 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: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -271.793172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.793172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.793172 (E_RNA) where: Base-Base interactions energy: -138.562 where: short stacking energy: -83.570 Base-Backbone interact. energy: -0.195 local terms energy: -133.035915 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -6.172 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: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -215.283016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.283016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.283016 (E_RNA) where: Base-Base interactions energy: -98.383 where: short stacking energy: -63.691 Base-Backbone interact. energy: -1.490 local terms energy: -115.410109 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: 2.715 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: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -185.335392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.335392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335392 (E_RNA) where: Base-Base interactions energy: -66.252 where: short stacking energy: -49.051 Base-Backbone interact. energy: 6.248 local terms energy: -125.331636 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -2.021 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: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -749.144526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.144526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.144526 (E_RNA) where: Base-Base interactions energy: -493.779 where: short stacking energy: -217.384 Base-Backbone interact. energy: -0.228 local terms energy: -255.137272 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -78.948 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -691.945551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.945551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.945551 (E_RNA) where: Base-Base interactions energy: -458.643 where: short stacking energy: -194.974 Base-Backbone interact. energy: 3.113 local terms energy: -236.415706 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -61.416 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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -626.329204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.329204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.329204 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -170.939 Base-Backbone interact. energy: 0.247 local terms energy: -222.169421 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -63.850 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: 496 Temperature: 1.050000 Total energy: -618.168029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.168029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.168029 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -177.562 Base-Backbone interact. energy: -0.519 local terms energy: -221.541074 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -53.709 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: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -539.208711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.208711 (E_RNA) where: Base-Base interactions energy: -336.664 where: short stacking energy: -143.841 Base-Backbone interact. energy: -1.288 local terms energy: -201.256848 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -32.827 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: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -370.801894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.801894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.801894 (E_RNA) where: Base-Base interactions energy: -220.255 where: short stacking energy: -93.839 Base-Backbone interact. energy: -0.895 local terms energy: -149.650976 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -20.224 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -360.579044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.579044 (E_RNA) where: Base-Base interactions energy: -203.817 where: short stacking energy: -97.910 Base-Backbone interact. energy: 2.881 local terms energy: -159.642959 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -13.671 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: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -287.071908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.071908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.071908 (E_RNA) where: Base-Base interactions energy: -150.660 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.449 local terms energy: -135.962826 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -9.686 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: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -189.037201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.037201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.037201 (E_RNA) where: Base-Base interactions energy: -59.248 where: short stacking energy: -37.744 Base-Backbone interact. energy: -0.303 local terms energy: -129.485699 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: 6.589 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: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -179.790701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.790701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.790701 (E_RNA) where: Base-Base interactions energy: -50.341 where: short stacking energy: -41.630 Base-Backbone interact. energy: 0.033 local terms energy: -129.482712 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: 7.736 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -754.104348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.104348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.104348 (E_RNA) where: Base-Base interactions energy: -503.826 where: short stacking energy: -227.603 Base-Backbone interact. energy: -1.460 local terms energy: -248.819124 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -78.227 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: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -687.301936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.301936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.301936 (E_RNA) where: Base-Base interactions energy: -447.081 where: short stacking energy: -202.756 Base-Backbone interact. energy: -0.128 local terms energy: -240.093190 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -611.603442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.603442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.603442 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -172.555 Base-Backbone interact. energy: -1.221 local terms energy: -226.299220 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -614.350826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.350826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.350826 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -163.266 Base-Backbone interact. energy: -1.359 local terms energy: -218.729974 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -541.540081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540081 (E_RNA) where: Base-Base interactions energy: -353.630 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.966 local terms energy: -186.944740 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.155 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: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -396.275383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.275383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.275383 (E_RNA) where: Base-Base interactions energy: -223.299 where: short stacking energy: -112.554 Base-Backbone interact. energy: 0.028 local terms energy: -173.003592 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -25.250 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: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -352.095271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.095271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.095271 (E_RNA) where: Base-Base interactions energy: -188.142 where: short stacking energy: -107.067 Base-Backbone interact. energy: -1.258 local terms energy: -162.695248 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -17.832 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: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -232.194282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.194282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.194282 (E_RNA) where: Base-Base interactions energy: -96.811 where: short stacking energy: -74.289 Base-Backbone interact. energy: 4.180 local terms energy: -139.563077 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -2.632 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -195.031344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.031344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.031344 (E_RNA) where: Base-Base interactions energy: -57.692 where: short stacking energy: -45.112 Base-Backbone interact. energy: 0.524 local terms energy: -137.863169 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: 3.278 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: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -169.704797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.704797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.704797 (E_RNA) where: Base-Base interactions energy: -39.961 where: short stacking energy: -37.493 Base-Backbone interact. energy: -0.251 local terms energy: -129.492871 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: 0.756 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: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -758.608340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.608340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.608340 (E_RNA) where: Base-Base interactions energy: -504.799 where: short stacking energy: -217.387 Base-Backbone interact. energy: 0.046 local terms energy: -253.855563 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -36.014 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: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -711.082582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.082582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.082582 (E_RNA) where: Base-Base interactions energy: -467.682 where: short stacking energy: -211.510 Base-Backbone interact. energy: -0.266 local terms energy: -243.134594 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -70.130 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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -644.567749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.567749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.567749 (E_RNA) where: Base-Base interactions energy: -414.818 where: short stacking energy: -179.946 Base-Backbone interact. energy: -0.693 local terms energy: -229.056884 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -628.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.634337 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -184.253 Base-Backbone interact. energy: -0.900 local terms energy: -229.214504 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -56.852 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -488.830544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.830544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.830544 (E_RNA) where: Base-Base interactions energy: -289.393 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.177 local terms energy: -199.260925 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -50.052 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: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -412.977223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.977223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.977223 (E_RNA) where: Base-Base interactions energy: -242.356 where: short stacking energy: -120.516 Base-Backbone interact. energy: 1.269 local terms energy: -171.890387 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -26.321 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: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -347.186643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.186643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.186643 (E_RNA) where: Base-Base interactions energy: -190.353 where: short stacking energy: -95.551 Base-Backbone interact. energy: -1.025 local terms energy: -155.809455 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -12.338 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: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -265.560862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.560862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.560862 (E_RNA) where: Base-Base interactions energy: -120.215 where: short stacking energy: -69.570 Base-Backbone interact. energy: 0.736 local terms energy: -146.081668 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -7.910 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: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -208.388399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.388399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.388399 (E_RNA) where: Base-Base interactions energy: -104.655 where: short stacking energy: -70.824 Base-Backbone interact. energy: 1.541 local terms energy: -105.274805 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: 8.425 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: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -182.783092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.783092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.783092 (E_RNA) where: Base-Base interactions energy: -60.896 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.923 local terms energy: -120.963550 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -27.281 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: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -744.258990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.258990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.258990 (E_RNA) where: Base-Base interactions energy: -492.290 where: short stacking energy: -210.887 Base-Backbone interact. energy: -1.225 local terms energy: -250.743820 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -75.122 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: 499 Temperature: 0.950000 Total energy: -692.224709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.224709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.224709 (E_RNA) where: Base-Base interactions energy: -453.050 where: short stacking energy: -200.337 Base-Backbone interact. energy: -1.021 local terms energy: -238.153269 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -68.309 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: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -656.737455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.737455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.737455 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -191.681 Base-Backbone interact. energy: -0.618 local terms energy: -230.782011 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -70.802 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: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -621.320358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.320358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.320358 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -189.791 Base-Backbone interact. energy: -2.020 local terms energy: -214.013713 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -58.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -508.190544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.190544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.190544 (E_RNA) where: Base-Base interactions energy: -309.873 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.601 local terms energy: -197.716736 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -40.523 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: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -408.405031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.405031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.405031 (E_RNA) where: Base-Base interactions energy: -233.252 where: short stacking energy: -117.676 Base-Backbone interact. energy: 0.552 local terms energy: -175.705726 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -25.880 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: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -338.260636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.260636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.260636 (E_RNA) where: Base-Base interactions energy: -170.074 where: short stacking energy: -97.614 Base-Backbone interact. energy: -0.556 local terms energy: -167.631045 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -212.739165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.739165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.739165 (E_RNA) where: Base-Base interactions energy: -84.319 where: short stacking energy: -52.711 Base-Backbone interact. energy: -1.731 local terms energy: -126.688520 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: 5.061 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: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -250.816863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.816863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.816863 (E_RNA) where: Base-Base interactions energy: -96.264 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.949 local terms energy: -153.603537 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -20.228 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: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -179.259615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.259615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.259615 (E_RNA) where: Base-Base interactions energy: -54.071 where: short stacking energy: -51.235 Base-Backbone interact. energy: -0.241 local terms energy: -124.947016 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -1.377 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: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -762.998370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.998370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.998370 (E_RNA) where: Base-Base interactions energy: -506.104 where: short stacking energy: -226.119 Base-Backbone interact. energy: -1.113 local terms energy: -255.781091 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -76.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -684.049775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.049775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.049775 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -203.670 Base-Backbone interact. energy: -1.425 local terms energy: -241.412340 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -66.975 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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -627.205979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.205979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.205979 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -188.607 Base-Backbone interact. energy: -0.164 local terms energy: -220.357053 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -65.437 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: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -629.527952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.527952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.527952 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -190.679 Base-Backbone interact. energy: 1.226 local terms energy: -217.241067 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -65.330 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: 500 Temperature: 1.100000 Total energy: -508.181246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.181246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.181246 (E_RNA) where: Base-Base interactions energy: -303.846 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.377 local terms energy: -203.958790 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -449.570871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.570871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.570871 (E_RNA) where: Base-Base interactions energy: -277.135 where: short stacking energy: -130.770 Base-Backbone interact. energy: 0.136 local terms energy: -172.571928 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -37.260 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: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -338.396906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.396906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.396906 (E_RNA) where: Base-Base interactions energy: -181.799 where: short stacking energy: -87.624 Base-Backbone interact. energy: -0.583 local terms energy: -156.015789 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -222.196911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.196911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.196911 (E_RNA) where: Base-Base interactions energy: -85.888 where: short stacking energy: -63.238 Base-Backbone interact. energy: 0.127 local terms energy: -136.435828 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -5.241 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -188.952913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.952913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.952913 (E_RNA) where: Base-Base interactions energy: -59.955 where: short stacking energy: -55.673 Base-Backbone interact. energy: 4.367 local terms energy: -133.365119 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -20.769 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: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -198.999471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.999471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.999471 (E_RNA) where: Base-Base interactions energy: -72.650 where: short stacking energy: -41.874 Base-Backbone interact. energy: 0.429 local terms energy: -126.778841 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: 10.511 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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -753.687823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.687823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.687823 (E_RNA) where: Base-Base interactions energy: -504.291 where: short stacking energy: -213.173 Base-Backbone interact. energy: -0.336 local terms energy: -249.061019 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -73.518 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -678.037975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.037975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.037975 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -200.277 Base-Backbone interact. energy: -0.144 local terms energy: -239.171335 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -71.982 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: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -611.470561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.470561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.470561 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -180.570 Base-Backbone interact. energy: -0.540 local terms energy: -209.637577 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -642.495862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.495862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.495862 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -190.518 Base-Backbone interact. energy: -0.451 local terms energy: -228.749554 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -64.974 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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -513.874455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874455 (E_RNA) where: Base-Base interactions energy: -305.750 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.259 local terms energy: -207.864967 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -41.354 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: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -438.600949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.600949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.600949 (E_RNA) where: Base-Base interactions energy: -255.145 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.235 local terms energy: -183.221273 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -348.611047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.611047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.611047 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -97.236 Base-Backbone interact. energy: 1.440 local terms energy: -154.629974 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -28.776 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: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -230.463430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.463430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.463430 (E_RNA) where: Base-Base interactions energy: -90.625 where: short stacking energy: -48.993 Base-Backbone interact. energy: -0.856 local terms energy: -138.982039 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -2.281 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: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -191.089873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.089873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.089873 (E_RNA) where: Base-Base interactions energy: -63.411 where: short stacking energy: -59.002 Base-Backbone interact. energy: -0.653 local terms energy: -127.025229 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: 11.577 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -173.118461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.118461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.118461 (E_RNA) where: Base-Base interactions energy: -62.459 where: short stacking energy: -43.689 Base-Backbone interact. energy: -2.103 local terms energy: -108.555885 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: 7.042 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 52553633 moves confirmed later: 61226820 all moves confirmed: 113780453 percent of confirmed moves: 14.222557 current total energy: -695.763627 recalc. total energy: -695.763627 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 66729821 moves confirmed later: 79955187 all moves confirmed: 146685008 percent of confirmed moves: 18.335626 current total energy: -642.668596 recalc. total energy: -642.668596 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 37420134 moves confirmed later: 41071330 all moves confirmed: 78491464 percent of confirmed moves: 9.811433 current total energy: -587.340930 recalc. total energy: -587.340930 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 47159152 moves confirmed later: 54169018 all moves confirmed: 101328170 percent of confirmed moves: 12.666021 current total energy: -539.556507 recalc. total energy: -539.556507 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 49109914 moves confirmed later: 56440377 all moves confirmed: 105550291 percent of confirmed moves: 13.193786 current total energy: -379.163939 recalc. total energy: -379.163939 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 62559072 moves confirmed later: 74092449 all moves confirmed: 136651521 percent of confirmed moves: 17.081440 current total energy: -357.008935 recalc. total energy: -357.008935 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 76723590 moves confirmed later: 92842080 all moves confirmed: 169565670 percent of confirmed moves: 21.195709 current total energy: -274.225878 recalc. total energy: -274.225878 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 73023859 moves confirmed later: 87873039 all moves confirmed: 160896898 percent of confirmed moves: 20.112112 current total energy: -91.354917 recalc. total energy: -91.354917 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 58227506 moves confirmed later: 68726807 all moves confirmed: 126954313 percent of confirmed moves: 15.869289 current total energy: -111.160470 recalc. total energy: -111.160470 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 84195669 moves confirmed later: 102936857 all moves confirmed: 187132526 percent of confirmed moves: 23.391566 current total energy: -69.411020 recalc. total energy: -69.411020 out arg RESULTS//1/CCDC18_2-HuR-4355c4de_01 Time of doing 8000000 iterations: 10515.263 seconds