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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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_1-HuR-c3821c63/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCDC18_1-HuR-c3821c63/inputs/seq.fa: 1 curr_seq: _UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UACUUGUAGCUAUUGUAAAUGGGAUUACUUUUUUUUUUUUUUUUGACGGAGUUUCACCCUUGGCAUCCAG 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -278.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804837 (E_RNA) where: Base-Base interactions energy: -6.059 where: short stacking energy: -6.059 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: -375.987705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.987705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.987705 (E_RNA) where: Base-Base interactions energy: -198.946 where: short stacking energy: -126.611 Base-Backbone interact. energy: -0.718 local terms energy: -176.324202 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -20.708 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -368.021569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.021569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.021569 (E_RNA) where: Base-Base interactions energy: -168.685 where: short stacking energy: -140.403 Base-Backbone interact. energy: -0.471 local terms energy: -198.865879 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -30.541 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -369.036305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.036305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.036305 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.232 local terms energy: -204.423725 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -282.134144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.134144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.134144 (E_RNA) where: Base-Base interactions energy: -43.024 where: short stacking energy: -43.024 Base-Backbone interact. energy: -0.000 local terms energy: -239.110183 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -31.051 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -278.593782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.593782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.593782 (E_RNA) where: Base-Base interactions energy: -7.118 where: short stacking energy: -7.118 Base-Backbone interact. energy: -0.000 local terms energy: -271.476021 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -278.312960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.312960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.312960 (E_RNA) where: Base-Base interactions energy: -7.117 where: short stacking energy: -7.117 Base-Backbone interact. energy: -0.000 local terms energy: -271.195833 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -31.073 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -278.799834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.799834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.799834 (E_RNA) where: Base-Base interactions energy: -7.727 where: short stacking energy: -7.727 Base-Backbone interact. energy: -0.000 local terms energy: -271.072676 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -30.950 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -278.925178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.925178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.925178 (E_RNA) where: Base-Base interactions energy: -7.991 where: short stacking energy: -7.991 Base-Backbone interact. energy: -0.000 local terms energy: -270.934538 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -30.774 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -279.345838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.345838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345838 (E_RNA) where: Base-Base interactions energy: -8.174 where: short stacking energy: -8.174 Base-Backbone interact. energy: -0.000 local terms energy: -271.171969 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -279.999803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.999803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.999803 (E_RNA) where: Base-Base interactions energy: -8.472 where: short stacking energy: -8.472 Base-Backbone interact. energy: -0.000 local terms energy: -271.527671 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.012 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -446.223745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.223745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.223745 (E_RNA) where: Base-Base interactions energy: -235.399 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.234 local terms energy: -210.590811 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -42.710 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -407.322137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.322137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.322137 (E_RNA) where: Base-Base interactions energy: -202.979 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.051 local terms energy: -204.292013 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -392.553417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.553417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.553417 (E_RNA) where: Base-Base interactions energy: -203.520 where: short stacking energy: -129.301 Base-Backbone interact. energy: 1.586 local terms energy: -190.619195 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -39.431 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -312.002665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.002665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.002665 (E_RNA) where: Base-Base interactions energy: -149.713 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.997 local terms energy: -161.293109 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -10.259 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -320.027125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.027125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.027125 (E_RNA) where: Base-Base interactions energy: -179.229 where: short stacking energy: -106.567 Base-Backbone interact. energy: 1.134 local terms energy: -141.932376 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -7.891 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -252.354821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.354821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.354821 (E_RNA) where: Base-Base interactions energy: -99.032 where: short stacking energy: -71.418 Base-Backbone interact. energy: 0.381 local terms energy: -153.703965 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -6.774 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: 3 Temperature: 1.200000 Total energy: -248.205787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.205787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.205787 (E_RNA) where: Base-Base interactions energy: -104.370 where: short stacking energy: -55.331 Base-Backbone interact. energy: -1.014 local terms energy: -142.822331 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: 4.495 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -211.461953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.461953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.461953 (E_RNA) where: Base-Base interactions energy: -79.998 where: short stacking energy: -57.639 Base-Backbone interact. energy: 2.372 local terms energy: -133.836496 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: 12.702 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -205.811597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.811597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.811597 (E_RNA) where: Base-Base interactions energy: -64.217 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.211 local terms energy: -141.383297 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -5.341 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -186.324649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.324649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.324649 (E_RNA) where: Base-Base interactions energy: -72.793 where: short stacking energy: -41.293 Base-Backbone interact. energy: 0.574 local terms energy: -114.105408 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -22.814 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -465.726132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.726132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.726132 (E_RNA) where: Base-Base interactions energy: -267.342 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.436 local terms energy: -197.948724 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -43.920 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -398.383519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.383519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.383519 (E_RNA) where: Base-Base interactions energy: -199.812 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.393 local terms energy: -198.178406 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -34.711 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -449.617530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.617530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.617530 (E_RNA) where: Base-Base interactions energy: -246.841 where: short stacking energy: -135.356 Base-Backbone interact. energy: 0.265 local terms energy: -203.041717 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -36.311 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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -327.439682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.439682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.439682 (E_RNA) where: Base-Base interactions energy: -158.195 where: short stacking energy: -90.320 Base-Backbone interact. energy: -1.195 local terms energy: -168.050149 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -409.825183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.825183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.825183 (E_RNA) where: Base-Base interactions energy: -212.261 where: short stacking energy: -108.411 Base-Backbone interact. energy: -1.371 local terms energy: -196.193045 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -32.286 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -271.813541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.813541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.813541 (E_RNA) where: Base-Base interactions energy: -115.318 where: short stacking energy: -61.388 Base-Backbone interact. energy: -0.152 local terms energy: -156.343683 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -3.777 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -239.821169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.821169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.821169 (E_RNA) where: Base-Base interactions energy: -87.370 where: short stacking energy: -67.076 Base-Backbone interact. energy: -1.263 local terms energy: -151.188189 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -9.328 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -266.135127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.135127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.135127 (E_RNA) where: Base-Base interactions energy: -121.799 where: short stacking energy: -62.689 Base-Backbone interact. energy: -0.612 local terms energy: -143.724506 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -226.477325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.477325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.477325 (E_RNA) where: Base-Base interactions energy: -99.878 where: short stacking energy: -68.884 Base-Backbone interact. energy: 0.928 local terms energy: -127.527071 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -22.001 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -206.430608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.430608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.430608 (E_RNA) where: Base-Base interactions energy: -98.802 where: short stacking energy: -54.403 Base-Backbone interact. energy: 1.853 local terms energy: -109.482070 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: 3.697 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -529.779468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.779468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779468 (E_RNA) where: Base-Base interactions energy: -322.341 where: short stacking energy: -169.660 Base-Backbone interact. energy: 3.056 local terms energy: -210.494443 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -507.554832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.554832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.554832 (E_RNA) where: Base-Base interactions energy: -307.048 where: short stacking energy: -157.939 Base-Backbone interact. energy: -2.032 local terms energy: -198.474302 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -39.795 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -451.643155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.643155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.643155 (E_RNA) where: Base-Base interactions energy: -249.965 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.788 local terms energy: -200.890670 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -450.504455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.504455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.504455 (E_RNA) where: Base-Base interactions energy: -249.624 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.798 local terms energy: -200.082141 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -34.799 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -347.649736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.649736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.649736 (E_RNA) where: Base-Base interactions energy: -202.527 where: short stacking energy: -121.174 Base-Backbone interact. energy: 0.261 local terms energy: -145.383607 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -342.396979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.396979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.396979 (E_RNA) where: Base-Base interactions energy: -161.751 where: short stacking energy: -94.374 Base-Backbone interact. energy: 0.515 local terms energy: -181.160944 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -229.919342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.919342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.919342 (E_RNA) where: Base-Base interactions energy: -76.591 where: short stacking energy: -68.717 Base-Backbone interact. energy: 0.704 local terms energy: -154.031726 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -242.567375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.567375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.567375 (E_RNA) where: Base-Base interactions energy: -105.093 where: short stacking energy: -56.786 Base-Backbone interact. energy: -0.779 local terms energy: -136.696066 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -20.731 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -223.776201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.776201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.776201 (E_RNA) where: Base-Base interactions energy: -96.422 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.713 local terms energy: -126.641995 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: 0.037 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -193.713097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.713097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.713097 (E_RNA) where: Base-Base interactions energy: -80.051 where: short stacking energy: -46.227 Base-Backbone interact. energy: 0.695 local terms energy: -114.357405 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: 0.684 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -510.579529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.579529 (E_RNA) where: Base-Base interactions energy: -294.552 where: short stacking energy: -164.968 Base-Backbone interact. energy: 0.678 local terms energy: -216.705737 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -40.769 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -529.086799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.086799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.086799 (E_RNA) where: Base-Base interactions energy: -319.539 where: short stacking energy: -157.418 Base-Backbone interact. energy: -1.503 local terms energy: -208.044825 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -40.577 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -508.900144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.900144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.900144 (E_RNA) where: Base-Base interactions energy: -301.475 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.505 local terms energy: -206.920102 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -30.949 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -431.002520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.002520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.002520 (E_RNA) where: Base-Base interactions energy: -237.906 where: short stacking energy: -111.968 Base-Backbone interact. energy: -1.706 local terms energy: -191.390453 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -29.680 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: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -380.051357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.051357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.051357 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -115.978 Base-Backbone interact. energy: -3.565 local terms energy: -164.861707 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -276.807164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.807164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.807164 (E_RNA) where: Base-Base interactions energy: -125.895 where: short stacking energy: -64.081 Base-Backbone interact. energy: 0.041 local terms energy: -150.953313 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: 2.871 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -254.577360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577360 (E_RNA) where: Base-Base interactions energy: -97.903 where: short stacking energy: -63.701 Base-Backbone interact. energy: 0.901 local terms energy: -157.575470 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -9.549 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: 6 Temperature: 1.250000 Total energy: -208.683220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.683220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.683220 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.660 local terms energy: -140.218648 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: 0.072 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -216.358338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.358338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.358338 (E_RNA) where: Base-Base interactions energy: -88.990 where: short stacking energy: -66.763 Base-Backbone interact. energy: -1.185 local terms energy: -126.182765 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: 4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -181.981095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.981095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.981095 (E_RNA) where: Base-Base interactions energy: -65.572 where: short stacking energy: -51.417 Base-Backbone interact. energy: 1.664 local terms energy: -118.073154 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: 3.296 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -544.548743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548743 (E_RNA) where: Base-Base interactions energy: -331.535 where: short stacking energy: -156.853 Base-Backbone interact. energy: 0.056 local terms energy: -213.069796 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -47.744 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -549.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.555436 (E_RNA) where: Base-Base interactions energy: -308.767 where: short stacking energy: -181.673 Base-Backbone interact. energy: -1.011 local terms energy: -239.776900 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -523.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.700990 (E_RNA) where: Base-Base interactions energy: -327.413 where: short stacking energy: -142.842 Base-Backbone interact. energy: -1.416 local terms energy: -194.871661 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -456.180071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.180071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.180071 (E_RNA) where: Base-Base interactions energy: -267.881 where: short stacking energy: -135.091 Base-Backbone interact. energy: -1.105 local terms energy: -187.193972 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -355.410634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.410634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.410634 (E_RNA) where: Base-Base interactions energy: -197.854 where: short stacking energy: -106.926 Base-Backbone interact. energy: 4.531 local terms energy: -162.086792 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -19.391 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -285.845683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.845683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.845683 (E_RNA) where: Base-Base interactions energy: -130.597 where: short stacking energy: -94.076 Base-Backbone interact. energy: -0.317 local terms energy: -154.931745 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -274.091172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.091172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.091172 (E_RNA) where: Base-Base interactions energy: -124.454 where: short stacking energy: -82.337 Base-Backbone interact. energy: -0.582 local terms energy: -149.055530 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -230.952761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.952761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.952761 (E_RNA) where: Base-Base interactions energy: -97.757 where: short stacking energy: -66.724 Base-Backbone interact. energy: 4.156 local terms energy: -137.351847 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.026 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -205.323934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.323934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.323934 (E_RNA) where: Base-Base interactions energy: -72.487 where: short stacking energy: -70.506 Base-Backbone interact. energy: 1.048 local terms energy: -133.884660 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -1.761 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: 7 Temperature: 1.350000 Total energy: -189.233077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.233077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.233077 (E_RNA) where: Base-Base interactions energy: -50.715 where: short stacking energy: -39.472 Base-Backbone interact. energy: -3.316 local terms energy: -135.202441 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -561.324218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324218 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -176.255 Base-Backbone interact. energy: -0.299 local terms energy: -229.302996 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -518.370446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.370446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.370446 (E_RNA) where: Base-Base interactions energy: -303.137 where: short stacking energy: -173.332 Base-Backbone interact. energy: -3.477 local terms energy: -211.755879 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -550.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.165333 (E_RNA) where: Base-Base interactions energy: -353.619 where: short stacking energy: -142.947 Base-Backbone interact. energy: -1.600 local terms energy: -194.947134 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -500.815876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.815876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.815876 (E_RNA) where: Base-Base interactions energy: -309.781 where: short stacking energy: -154.116 Base-Backbone interact. energy: 0.376 local terms energy: -191.410911 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -42.508 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: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -438.061093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.061093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.061093 (E_RNA) where: Base-Base interactions energy: -266.128 where: short stacking energy: -127.869 Base-Backbone interact. energy: 0.420 local terms energy: -172.353168 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -28.653 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: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -302.159417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.159417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.159417 (E_RNA) where: Base-Base interactions energy: -140.131 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.495 local terms energy: -161.532889 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -19.562 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -244.801458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.801458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.801458 (E_RNA) where: Base-Base interactions energy: -107.811 where: short stacking energy: -84.807 Base-Backbone interact. energy: -0.296 local terms energy: -136.693755 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -253.958850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.958850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.958850 (E_RNA) where: Base-Base interactions energy: -121.530 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.986 local terms energy: -131.443220 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -10.587 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -200.240710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.240710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.240710 (E_RNA) where: Base-Base interactions energy: -73.226 where: short stacking energy: -46.216 Base-Backbone interact. energy: -2.103 local terms energy: -124.911371 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -180.914134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.914134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.914134 (E_RNA) where: Base-Base interactions energy: -57.892 where: short stacking energy: -53.487 Base-Backbone interact. energy: -1.063 local terms energy: -121.959037 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 0.600 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -554.702790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702790 (E_RNA) where: Base-Base interactions energy: -340.017 where: short stacking energy: -166.274 Base-Backbone interact. energy: -1.193 local terms energy: -213.492212 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -568.639310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639310 (E_RNA) where: Base-Base interactions energy: -352.925 where: short stacking energy: -186.323 Base-Backbone interact. energy: -2.581 local terms energy: -213.133171 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.491017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.491017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.491017 (E_RNA) where: Base-Base interactions energy: -293.567 where: short stacking energy: -143.805 Base-Backbone interact. energy: -2.155 local terms energy: -188.769315 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -32.370 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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -482.754015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.754015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.754015 (E_RNA) where: Base-Base interactions energy: -284.383 where: short stacking energy: -128.978 Base-Backbone interact. energy: -1.167 local terms energy: -197.203484 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -461.231687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.231687 (E_RNA) where: Base-Base interactions energy: -274.374 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.181 local terms energy: -186.676180 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -275.563156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.563156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.563156 (E_RNA) where: Base-Base interactions energy: -134.334 where: short stacking energy: -83.010 Base-Backbone interact. energy: 0.431 local terms energy: -141.659593 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -7.730 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: 9 Temperature: 1.200000 Total energy: -264.482937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.482937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.482937 (E_RNA) where: Base-Base interactions energy: -95.521 where: short stacking energy: -84.812 Base-Backbone interact. energy: -0.165 local terms energy: -168.796486 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -14.702 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: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -266.799919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.799919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.799919 (E_RNA) where: Base-Base interactions energy: -124.785 where: short stacking energy: -69.821 Base-Backbone interact. energy: -2.080 local terms energy: -139.935346 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -4.097 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -208.030766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.030766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.030766 (E_RNA) where: Base-Base interactions energy: -80.322 where: short stacking energy: -72.197 Base-Backbone interact. energy: -0.270 local terms energy: -127.438595 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -198.272676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.272676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.272676 (E_RNA) where: Base-Base interactions energy: -78.862 where: short stacking energy: -55.690 Base-Backbone interact. energy: 1.326 local terms energy: -120.736187 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: 11.155 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: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -587.160414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160414 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -183.721 Base-Backbone interact. energy: -2.872 local terms energy: -223.561692 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -50.603 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -548.937549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937549 (E_RNA) where: Base-Base interactions energy: -338.543 where: short stacking energy: -175.082 Base-Backbone interact. energy: 2.414 local terms energy: -212.808741 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -48.993 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: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -459.607185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.607185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.607185 (E_RNA) where: Base-Base interactions energy: -271.994 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.550 local terms energy: -187.062635 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -30.529 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: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.783331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.783331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783331 (E_RNA) where: Base-Base interactions energy: -277.218 where: short stacking energy: -141.703 Base-Backbone interact. energy: -1.485 local terms energy: -202.080435 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -38.046 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: 10 Temperature: 1.100000 Total energy: -446.792905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.792905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.792905 (E_RNA) where: Base-Base interactions energy: -243.402 where: short stacking energy: -141.469 Base-Backbone interact. energy: -3.083 local terms energy: -200.307632 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -39.964 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: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -313.164466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.164466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.164466 (E_RNA) where: Base-Base interactions energy: -161.243 where: short stacking energy: -72.326 Base-Backbone interact. energy: -1.937 local terms energy: -149.984935 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -7.790 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: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -239.901434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.901434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.901434 (E_RNA) where: Base-Base interactions energy: -78.315 where: short stacking energy: -59.195 Base-Backbone interact. energy: -1.413 local terms energy: -160.172875 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -218.414049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.414049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.414049 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -58.627 Base-Backbone interact. energy: -1.303 local terms energy: -144.436014 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -19.990 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -199.767455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.767455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.767455 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -63.133 Base-Backbone interact. energy: 1.965 local terms energy: -132.621918 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -5.076 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: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -189.509972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.509972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.509972 (E_RNA) where: Base-Base interactions energy: -75.178 where: short stacking energy: -50.535 Base-Backbone interact. energy: -0.329 local terms energy: -114.003099 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: 6.748 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -605.608834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.608834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.608834 (E_RNA) where: Base-Base interactions energy: -369.408 where: short stacking energy: -195.586 Base-Backbone interact. energy: -0.269 local terms energy: -235.931241 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -64.349 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -568.357374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357374 (E_RNA) where: Base-Base interactions energy: -345.539 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.526 local terms energy: -222.292650 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -481.335132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.335132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.335132 (E_RNA) where: Base-Base interactions energy: -293.235 where: short stacking energy: -129.426 Base-Backbone interact. energy: 0.226 local terms energy: -188.325945 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -507.808333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.808333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808333 (E_RNA) where: Base-Base interactions energy: -312.537 where: short stacking energy: -146.900 Base-Backbone interact. energy: 2.241 local terms energy: -197.512323 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -39.228 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: 11 Temperature: 1.100000 Total energy: -435.870370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.870370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.870370 (E_RNA) where: Base-Base interactions energy: -245.258 where: short stacking energy: -134.562 Base-Backbone interact. energy: 0.139 local terms energy: -190.750832 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -344.985853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.985853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.985853 (E_RNA) where: Base-Base interactions energy: -180.997 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.726 local terms energy: -163.262587 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -223.996715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.996715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.996715 (E_RNA) where: Base-Base interactions energy: -75.176 where: short stacking energy: -66.279 Base-Backbone interact. energy: -1.433 local terms energy: -147.387777 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: 3.067 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: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -213.657044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.657044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.657044 (E_RNA) where: Base-Base interactions energy: -71.486 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.826 local terms energy: -141.344973 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -10.147 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: 11 Temperature: 1.300000 Total energy: -213.631754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.631754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.631754 (E_RNA) where: Base-Base interactions energy: -80.191 where: short stacking energy: -61.969 Base-Backbone interact. energy: -0.138 local terms energy: -133.303054 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -186.299579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.299579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.299579 (E_RNA) where: Base-Base interactions energy: -61.617 where: short stacking energy: -57.868 Base-Backbone interact. energy: 2.403 local terms energy: -127.084903 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -611.038875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.038875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.038875 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.917 local terms energy: -206.788507 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -20.146 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -589.221464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.221464 (E_RNA) where: Base-Base interactions energy: -362.355 where: short stacking energy: -176.565 Base-Backbone interact. energy: -3.293 local terms energy: -223.573404 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -53.988 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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -554.162530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162530 (E_RNA) where: Base-Base interactions energy: -335.691 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.671 local terms energy: -217.800286 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -468.332631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.332631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.332631 (E_RNA) where: Base-Base interactions energy: -291.322 where: short stacking energy: -121.197 Base-Backbone interact. energy: 1.021 local terms energy: -178.032022 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -490.457891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.457891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.457891 (E_RNA) where: Base-Base interactions energy: -287.632 where: short stacking energy: -154.606 Base-Backbone interact. energy: 0.946 local terms energy: -203.771850 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -37.866 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -385.825882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.825882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.825882 (E_RNA) where: Base-Base interactions energy: -214.441 where: short stacking energy: -119.787 Base-Backbone interact. energy: -1.159 local terms energy: -170.225743 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -30.633 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: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -225.852950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.852950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.852950 (E_RNA) where: Base-Base interactions energy: -75.289 where: short stacking energy: -66.933 Base-Backbone interact. energy: 0.065 local terms energy: -150.628709 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -3.555 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -230.866893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.866893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.866893 (E_RNA) where: Base-Base interactions energy: -82.247 where: short stacking energy: -62.694 Base-Backbone interact. energy: -1.579 local terms energy: -147.040539 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -7.519 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: 12 Temperature: 1.300000 Total energy: -197.977115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.977115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.977115 (E_RNA) where: Base-Base interactions energy: -70.267 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.982 local terms energy: -126.728761 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -188.127030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.127030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.127030 (E_RNA) where: Base-Base interactions energy: -58.552 where: short stacking energy: -47.097 Base-Backbone interact. energy: -0.606 local terms energy: -128.969137 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -0.537 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: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -624.011550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.011550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.011550 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -172.650 Base-Backbone interact. energy: -2.827 local terms energy: -219.406816 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -35.727 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -581.887026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887026 (E_RNA) where: Base-Base interactions energy: -367.198 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.268 local terms energy: -214.421517 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -51.692 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -554.810940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.810940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.810940 (E_RNA) where: Base-Base interactions energy: -330.888 where: short stacking energy: -159.555 Base-Backbone interact. energy: -1.665 local terms energy: -222.257808 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -46.208 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -470.925221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.925221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.925221 (E_RNA) where: Base-Base interactions energy: -303.197 where: short stacking energy: -135.748 Base-Backbone interact. energy: 0.995 local terms energy: -168.722622 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -30.324 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -503.629339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.629339 (E_RNA) where: Base-Base interactions energy: -303.155 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.569 local terms energy: -199.905296 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -401.985026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.985026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.985026 (E_RNA) where: Base-Base interactions energy: -228.725 where: short stacking energy: -114.278 Base-Backbone interact. energy: 0.905 local terms energy: -174.165231 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -34.176 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -232.444421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.444421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.444421 (E_RNA) where: Base-Base interactions energy: -74.818 where: short stacking energy: -70.354 Base-Backbone interact. energy: -1.486 local terms energy: -156.140587 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: 2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -223.343158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.343158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.343158 (E_RNA) where: Base-Base interactions energy: -75.541 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.810 local terms energy: -146.992193 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -216.751555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.751555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.751555 (E_RNA) where: Base-Base interactions energy: -86.938 where: short stacking energy: -76.577 Base-Backbone interact. energy: -2.251 local terms energy: -127.563155 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -210.664596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.664596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.664596 (E_RNA) where: Base-Base interactions energy: -85.485 where: short stacking energy: -80.096 Base-Backbone interact. energy: 2.358 local terms energy: -127.537869 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: 1.474 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: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -607.276994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.276994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.276994 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -178.736 Base-Backbone interact. energy: -4.029 local terms energy: -209.683920 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -573.058408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.058408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.058408 (E_RNA) where: Base-Base interactions energy: -346.457 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.594 local terms energy: -226.007195 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -44.225 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: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -564.493162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493162 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -169.491 Base-Backbone interact. energy: -2.421 local terms energy: -202.289004 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.605 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -469.318611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.318611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.318611 (E_RNA) where: Base-Base interactions energy: -288.850 where: short stacking energy: -117.045 Base-Backbone interact. energy: -1.036 local terms energy: -179.432509 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -21.766 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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -458.031135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.031135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.031135 (E_RNA) where: Base-Base interactions energy: -283.105 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.286 local terms energy: -174.640472 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -32.455 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -418.977656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.977656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.977656 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -106.738 Base-Backbone interact. energy: -1.161 local terms energy: -173.576311 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -27.371 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -250.576303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.576303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.576303 (E_RNA) where: Base-Base interactions energy: -113.277 where: short stacking energy: -66.084 Base-Backbone interact. energy: -0.536 local terms energy: -136.763887 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: 2.682 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -229.900002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.900002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.900002 (E_RNA) where: Base-Base interactions energy: -82.854 where: short stacking energy: -79.703 Base-Backbone interact. energy: 1.071 local terms energy: -148.116713 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -31.236 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -198.832562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.832562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.832562 (E_RNA) where: Base-Base interactions energy: -64.823 where: short stacking energy: -53.314 Base-Backbone interact. energy: 0.762 local terms energy: -134.771308 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -2.344 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -194.163706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.163706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.163706 (E_RNA) where: Base-Base interactions energy: -63.687 where: short stacking energy: -58.092 Base-Backbone interact. energy: 0.116 local terms energy: -130.592638 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -15.884 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -612.754728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.754728 (E_RNA) where: Base-Base interactions energy: -374.525 where: short stacking energy: -181.280 Base-Backbone interact. energy: -0.792 local terms energy: -237.437898 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -587.938444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.938444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.938444 (E_RNA) where: Base-Base interactions energy: -377.087 where: short stacking energy: -171.161 Base-Backbone interact. energy: 0.670 local terms energy: -211.520660 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -53.456 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -558.099807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099807 (E_RNA) where: Base-Base interactions energy: -349.499 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.404 local terms energy: -208.196400 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -38.471 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: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -463.837244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.837244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.837244 (E_RNA) where: Base-Base interactions energy: -288.112 where: short stacking energy: -99.746 Base-Backbone interact. energy: -1.597 local terms energy: -174.127525 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -25.389 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -426.584893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.584893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.584893 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -125.526 Base-Backbone interact. energy: -1.316 local terms energy: -180.555044 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -26.075 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -347.074162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.074162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.074162 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -99.914 Base-Backbone interact. energy: -1.415 local terms energy: -160.512351 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -20.254 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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -235.083138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.083138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.083138 (E_RNA) where: Base-Base interactions energy: -88.483 where: short stacking energy: -57.893 Base-Backbone interact. energy: -1.744 local terms energy: -144.855890 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: 4.743 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -217.730653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.730653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.730653 (E_RNA) where: Base-Base interactions energy: -81.742 where: short stacking energy: -62.190 Base-Backbone interact. energy: -0.958 local terms energy: -135.030573 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -20.510 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -206.910438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.910438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.910438 (E_RNA) where: Base-Base interactions energy: -65.980 where: short stacking energy: -61.054 Base-Backbone interact. energy: 0.998 local terms energy: -141.928829 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -185.902367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.902367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.902367 (E_RNA) where: Base-Base interactions energy: -53.344 where: short stacking energy: -48.150 Base-Backbone interact. energy: -1.919 local terms energy: -130.639877 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: 6.250 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -614.150634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.150634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.150634 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -202.111 Base-Backbone interact. energy: -2.052 local terms energy: -223.710977 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -58.996 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -589.369037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.369037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369037 (E_RNA) where: Base-Base interactions energy: -372.929 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.707 local terms energy: -215.732591 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -28.822 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: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -541.906569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.906569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.906569 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.652 local terms energy: -181.416861 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -40.311 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -483.769192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.769192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.769192 (E_RNA) where: Base-Base interactions energy: -280.078 where: short stacking energy: -131.940 Base-Backbone interact. energy: -2.662 local terms energy: -201.028566 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.691 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: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -496.254346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.254346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.254346 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -129.705 Base-Backbone interact. energy: -2.341 local terms energy: -192.184286 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -26.366 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -361.059306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.059306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.059306 (E_RNA) where: Base-Base interactions energy: -173.443 where: short stacking energy: -107.933 Base-Backbone interact. energy: 0.715 local terms energy: -188.330799 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -228.422709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.422709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.422709 (E_RNA) where: Base-Base interactions energy: -93.196 where: short stacking energy: -48.428 Base-Backbone interact. energy: -1.877 local terms energy: -133.349796 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: 3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -310.683326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.683326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.683326 (E_RNA) where: Base-Base interactions energy: -161.072 where: short stacking energy: -83.228 Base-Backbone interact. energy: -1.567 local terms energy: -148.044097 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -7.972 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -209.000901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.000901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.000901 (E_RNA) where: Base-Base interactions energy: -87.144 where: short stacking energy: -63.844 Base-Backbone interact. energy: 3.267 local terms energy: -125.124253 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -189.370745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.370745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.370745 (E_RNA) where: Base-Base interactions energy: -68.612 where: short stacking energy: -51.969 Base-Backbone interact. energy: -0.866 local terms energy: -119.892861 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: 2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -610.240775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.240775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.240775 (E_RNA) where: Base-Base interactions energy: -376.095 where: short stacking energy: -179.907 Base-Backbone interact. energy: -1.678 local terms energy: -232.467221 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -591.317671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317671 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -171.315 Base-Backbone interact. energy: 0.350 local terms energy: -211.028541 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -533.076638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.076638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.076638 (E_RNA) where: Base-Base interactions energy: -348.406 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.098 local terms energy: -184.572127 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -519.978543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.978543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.978543 (E_RNA) where: Base-Base interactions energy: -319.516 where: short stacking energy: -145.872 Base-Backbone interact. energy: 0.363 local terms energy: -200.825859 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -36.918 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: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -485.319539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.319539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.319539 (E_RNA) where: Base-Base interactions energy: -289.326 where: short stacking energy: -143.180 Base-Backbone interact. energy: -1.658 local terms energy: -194.335517 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -44.283 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -337.026477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.026477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.026477 (E_RNA) where: Base-Base interactions energy: -181.977 where: short stacking energy: -86.862 Base-Backbone interact. energy: 0.291 local terms energy: -155.340514 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -233.067001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.067001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.067001 (E_RNA) where: Base-Base interactions energy: -85.988 where: short stacking energy: -75.246 Base-Backbone interact. energy: -1.325 local terms energy: -145.753628 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -315.176851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.176851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.176851 (E_RNA) where: Base-Base interactions energy: -156.702 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.864 local terms energy: -157.610865 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -9.366 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -198.101654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.101654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.101654 (E_RNA) where: Base-Base interactions energy: -64.276 where: short stacking energy: -56.015 Base-Backbone interact. energy: -1.280 local terms energy: -132.545255 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -188.583372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.583372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.583372 (E_RNA) where: Base-Base interactions energy: -64.573 where: short stacking energy: -54.961 Base-Backbone interact. energy: -0.734 local terms energy: -123.275999 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: 6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -605.579450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579450 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -179.442 Base-Backbone interact. energy: -1.298 local terms energy: -231.386888 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -58.439 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -618.837769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.837769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.837769 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -194.595 Base-Backbone interact. energy: 0.030 local terms energy: -199.890587 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -533.464003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.464003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.464003 (E_RNA) where: Base-Base interactions energy: -337.759 where: short stacking energy: -139.685 Base-Backbone interact. energy: 0.311 local terms energy: -196.016254 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -37.761 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -515.235874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.235874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.235874 (E_RNA) where: Base-Base interactions energy: -321.187 where: short stacking energy: -134.282 Base-Backbone interact. energy: -1.005 local terms energy: -193.043689 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -36.799 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -472.282692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.282692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282692 (E_RNA) where: Base-Base interactions energy: -296.537 where: short stacking energy: -139.010 Base-Backbone interact. energy: 1.489 local terms energy: -177.234781 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -388.855877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.855877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.855877 (E_RNA) where: Base-Base interactions energy: -201.463 where: short stacking energy: -109.866 Base-Backbone interact. energy: -1.565 local terms energy: -185.827826 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -31.566 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -326.705947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.705947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.705947 (E_RNA) where: Base-Base interactions energy: -170.070 where: short stacking energy: -96.363 Base-Backbone interact. energy: -0.505 local terms energy: -156.130797 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -25.348 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -217.403510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.403510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.403510 (E_RNA) where: Base-Base interactions energy: -94.444 where: short stacking energy: -48.703 Base-Backbone interact. energy: -1.009 local terms energy: -121.950351 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -5.209 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: 18 Temperature: 1.300000 Total energy: -231.637410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.637410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.637410 (E_RNA) where: Base-Base interactions energy: -96.821 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.557 local terms energy: -134.259894 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: 6.661 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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -177.991930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.991930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.991930 (E_RNA) where: Base-Base interactions energy: -50.473 where: short stacking energy: -41.070 Base-Backbone interact. energy: -0.521 local terms energy: -126.998284 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: 8.676 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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -605.274077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.274077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274077 (E_RNA) where: Base-Base interactions energy: -374.043 where: short stacking energy: -185.719 Base-Backbone interact. energy: -0.237 local terms energy: -230.993851 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -58.040 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -632.545227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.545227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.545227 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -179.495 Base-Backbone interact. energy: -2.762 local terms energy: -215.053364 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -562.126169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.126169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126169 (E_RNA) where: Base-Base interactions energy: -357.182 where: short stacking energy: -164.209 Base-Backbone interact. energy: -1.730 local terms energy: -203.214025 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -52.811 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -547.122229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.122229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.122229 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -140.383 Base-Backbone interact. energy: 0.917 local terms energy: -199.331388 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -440.750189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.750189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.750189 (E_RNA) where: Base-Base interactions energy: -240.443 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.864 local terms energy: -199.442585 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -31.996 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: 19 Temperature: 1.150000 Total energy: -359.659839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.659839 (E_RNA) where: Base-Base interactions energy: -175.860 where: short stacking energy: -108.533 Base-Backbone interact. energy: 0.882 local terms energy: -184.682141 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -25.995 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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -318.341093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.341093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.341093 (E_RNA) where: Base-Base interactions energy: -189.093 where: short stacking energy: -79.517 Base-Backbone interact. energy: 1.028 local terms energy: -130.276613 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -6.412 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -206.477219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.477219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.477219 (E_RNA) where: Base-Base interactions energy: -65.904 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.119 local terms energy: -140.454282 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -211.510662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.510662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.510662 (E_RNA) where: Base-Base interactions energy: -71.010 where: short stacking energy: -53.473 Base-Backbone interact. energy: 1.804 local terms energy: -142.304534 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: 1.995 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: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -189.271228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.271228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.271228 (E_RNA) where: Base-Base interactions energy: -49.918 where: short stacking energy: -47.818 Base-Backbone interact. energy: -0.679 local terms energy: -138.674754 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: 2.851 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: 20 Temperature: 0.900000 Total energy: -624.870719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.870719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.870719 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -177.211 Base-Backbone interact. energy: -2.129 local terms energy: -209.842440 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -49.774 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -590.238853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238853 (E_RNA) where: Base-Base interactions energy: -366.827 where: short stacking energy: -181.423 Base-Backbone interact. energy: -0.597 local terms energy: -222.814920 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -52.088 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -551.713907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.713907 (E_RNA) where: Base-Base interactions energy: -338.824 where: short stacking energy: -146.793 Base-Backbone interact. energy: 0.636 local terms energy: -213.526551 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -38.421 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -528.723000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.723000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.723000 (E_RNA) where: Base-Base interactions energy: -333.019 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.843 local terms energy: -194.861663 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -34.527 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: 20 Temperature: 1.100000 Total energy: -483.444653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.444653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.444653 (E_RNA) where: Base-Base interactions energy: -271.672 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.695 local terms energy: -211.076927 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -40.172 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -360.799292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.799292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.799292 (E_RNA) where: Base-Base interactions energy: -216.941 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.643 local terms energy: -143.215886 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -19.746 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: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -354.269578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.269578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.269578 (E_RNA) where: Base-Base interactions energy: -182.114 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.498 local terms energy: -171.657063 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -13.888 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: 20 Temperature: 1.250000 Total energy: -240.260867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.260867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.260867 (E_RNA) where: Base-Base interactions energy: -105.353 where: short stacking energy: -65.394 Base-Backbone interact. energy: 0.557 local terms energy: -135.464893 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: 2.339 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -193.551366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.551366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.551366 (E_RNA) where: Base-Base interactions energy: -63.710 where: short stacking energy: -53.762 Base-Backbone interact. energy: -1.476 local terms energy: -128.365818 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: 12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -176.916830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.916830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.916830 (E_RNA) where: Base-Base interactions energy: -41.727 where: short stacking energy: -30.923 Base-Backbone interact. energy: 1.127 local terms energy: -136.316611 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: 1.797 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: 21 Temperature: 0.900000 Total energy: -628.208894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.208894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.208894 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -169.218 Base-Backbone interact. energy: -2.535 local terms energy: -212.627313 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -45.904 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -601.990219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.990219 (E_RNA) where: Base-Base interactions energy: -372.659 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.837 local terms energy: -228.493704 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -52.456 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -544.085637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.085637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.085637 (E_RNA) where: Base-Base interactions energy: -335.133 where: short stacking energy: -159.379 Base-Backbone interact. energy: -3.025 local terms energy: -205.927086 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -47.116 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -531.764153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.764153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764153 (E_RNA) where: Base-Base interactions energy: -321.067 where: short stacking energy: -152.219 Base-Backbone interact. energy: 0.370 local terms energy: -211.066450 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -443.428380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.428380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.428380 (E_RNA) where: Base-Base interactions energy: -269.494 where: short stacking energy: -131.072 Base-Backbone interact. energy: -1.367 local terms energy: -172.567368 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -364.750604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.750604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.750604 (E_RNA) where: Base-Base interactions energy: -171.195 where: short stacking energy: -103.033 Base-Backbone interact. energy: 1.022 local terms energy: -194.578261 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -353.651354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.651354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.651354 (E_RNA) where: Base-Base interactions energy: -199.143 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.754 local terms energy: -153.753722 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -13.987 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: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -245.536468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.536468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.536468 (E_RNA) where: Base-Base interactions energy: -127.432 where: short stacking energy: -60.588 Base-Backbone interact. energy: 0.486 local terms energy: -118.591256 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -193.020284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.020284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.020284 (E_RNA) where: Base-Base interactions energy: -53.839 where: short stacking energy: -46.228 Base-Backbone interact. energy: 0.348 local terms energy: -139.529438 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: 9.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -192.427051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.427051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.427051 (E_RNA) where: Base-Base interactions energy: -65.671 where: short stacking energy: -45.988 Base-Backbone interact. energy: 2.771 local terms energy: -129.527210 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -634.416491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.416491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.416491 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.505 local terms energy: -223.654595 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -45.004 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -619.136887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.136887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.136887 (E_RNA) where: Base-Base interactions energy: -383.348 where: short stacking energy: -179.330 Base-Backbone interact. energy: -1.492 local terms energy: -234.296349 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -55.882 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -529.778004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.778004 (E_RNA) where: Base-Base interactions energy: -324.888 where: short stacking energy: -132.335 Base-Backbone interact. energy: 0.188 local terms energy: -205.078431 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -36.820 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: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -526.114192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.114192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.114192 (E_RNA) where: Base-Base interactions energy: -318.259 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.221 local terms energy: -207.633879 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -32.102 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -471.636302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.636302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.636302 (E_RNA) where: Base-Base interactions energy: -289.283 where: short stacking energy: -116.058 Base-Backbone interact. energy: 0.070 local terms energy: -182.422945 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -31.868 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: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -372.040077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.040077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.040077 (E_RNA) where: Base-Base interactions energy: -202.897 where: short stacking energy: -102.213 Base-Backbone interact. energy: -1.555 local terms energy: -167.588699 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -21.624 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -315.355641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.355641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.355641 (E_RNA) where: Base-Base interactions energy: -174.993 where: short stacking energy: -79.134 Base-Backbone interact. energy: -3.556 local terms energy: -136.805832 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -9.735 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -235.664926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.664926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.664926 (E_RNA) where: Base-Base interactions energy: -102.549 where: short stacking energy: -80.888 Base-Backbone interact. energy: -1.192 local terms energy: -131.924037 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -7.867 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -195.478664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.478664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.478664 (E_RNA) where: Base-Base interactions energy: -70.195 where: short stacking energy: -56.376 Base-Backbone interact. energy: -1.591 local terms energy: -123.692391 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: 9.147 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -184.494683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.494683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.494683 (E_RNA) where: Base-Base interactions energy: -56.513 where: short stacking energy: -45.532 Base-Backbone interact. energy: 0.384 local terms energy: -128.365797 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: 14.417 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -646.565585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.565585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.565585 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -167.221 Base-Backbone interact. energy: -2.516 local terms energy: -222.621154 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -47.284 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: 23 Temperature: 0.950000 Total energy: -619.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.930493 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -178.394 Base-Backbone interact. energy: -2.724 local terms energy: -213.221685 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -50.346 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -543.890209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.890209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.890209 (E_RNA) where: Base-Base interactions energy: -340.304 where: short stacking energy: -155.037 Base-Backbone interact. energy: 0.834 local terms energy: -204.421141 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -41.005 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -533.380002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.380002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.380002 (E_RNA) where: Base-Base interactions energy: -325.040 where: short stacking energy: -133.851 Base-Backbone interact. energy: 0.376 local terms energy: -208.716643 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -33.545 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -500.430870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.430870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430870 (E_RNA) where: Base-Base interactions energy: -291.303 where: short stacking energy: -136.645 Base-Backbone interact. energy: -0.822 local terms energy: -208.305549 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -39.711 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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -364.273369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.273369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.273369 (E_RNA) where: Base-Base interactions energy: -210.350 where: short stacking energy: -116.156 Base-Backbone interact. energy: 1.970 local terms energy: -155.893638 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -332.359008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.359008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.359008 (E_RNA) where: Base-Base interactions energy: -181.048 where: short stacking energy: -66.398 Base-Backbone interact. energy: -1.574 local terms energy: -149.736157 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -236.972296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.972296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.972296 (E_RNA) where: Base-Base interactions energy: -97.003 where: short stacking energy: -52.868 Base-Backbone interact. energy: 0.531 local terms energy: -140.500464 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: 3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -222.631967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.631967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.631967 (E_RNA) where: Base-Base interactions energy: -82.178 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.309 local terms energy: -140.145323 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -16.802 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -180.846849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.846849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.846849 (E_RNA) where: Base-Base interactions energy: -70.534 where: short stacking energy: -57.864 Base-Backbone interact. energy: 1.836 local terms energy: -112.149764 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: 13.771 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: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -631.774451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.774451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.774451 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -171.654 Base-Backbone interact. energy: -2.078 local terms energy: -206.366132 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -41.318 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -638.911551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.911551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.911551 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -182.258 Base-Backbone interact. energy: 0.129 local terms energy: -225.091351 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -58.855 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -585.007738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.007738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007738 (E_RNA) where: Base-Base interactions energy: -373.224 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.958 local terms energy: -210.825544 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -31.103 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -531.194512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.194512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.194512 (E_RNA) where: Base-Base interactions energy: -326.546 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.662 local terms energy: -203.986584 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -502.846673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.846673 (E_RNA) where: Base-Base interactions energy: -306.190 where: short stacking energy: -128.328 Base-Backbone interact. energy: -1.962 local terms energy: -194.694570 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -381.805308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.805308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.805308 (E_RNA) where: Base-Base interactions energy: -220.818 where: short stacking energy: -111.858 Base-Backbone interact. energy: 0.230 local terms energy: -161.217495 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -331.307728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.307728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.307728 (E_RNA) where: Base-Base interactions energy: -180.436 where: short stacking energy: -96.878 Base-Backbone interact. energy: -0.804 local terms energy: -150.067538 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -14.821 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: 24 Temperature: 1.250000 Total energy: -261.771455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.771455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.771455 (E_RNA) where: Base-Base interactions energy: -129.667 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.517 local terms energy: -131.586915 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -28.122 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -187.359283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.359283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.359283 (E_RNA) where: Base-Base interactions energy: -54.240 where: short stacking energy: -51.339 Base-Backbone interact. energy: -2.621 local terms energy: -130.498279 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: 0.323 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: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -184.356754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.356754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.356754 (E_RNA) where: Base-Base interactions energy: -71.049 where: short stacking energy: -43.841 Base-Backbone interact. energy: -0.190 local terms energy: -113.118017 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: 7.555 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: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -640.230184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.230184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.230184 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -182.432 Base-Backbone interact. energy: -0.347 local terms energy: -211.214456 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -606.963395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.963395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.963395 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -181.230 Base-Backbone interact. energy: -2.807 local terms energy: -198.559458 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -46.618 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -596.861215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.861215 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -174.627 Base-Backbone interact. energy: -1.242 local terms energy: -208.751096 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -524.288301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.288301 (E_RNA) where: Base-Base interactions energy: -324.355 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.427 local terms energy: -199.506270 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -45.802 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -463.951240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.951240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.951240 (E_RNA) where: Base-Base interactions energy: -271.706 where: short stacking energy: -114.045 Base-Backbone interact. energy: -1.086 local terms energy: -191.159370 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -27.063 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: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -420.323668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.323668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.323668 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.582 local terms energy: -162.473417 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -406.267782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.267782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.267782 (E_RNA) where: Base-Base interactions energy: -239.893 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.994 local terms energy: -165.380961 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -215.821034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.821034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.821034 (E_RNA) where: Base-Base interactions energy: -72.372 where: short stacking energy: -63.656 Base-Backbone interact. energy: -0.844 local terms energy: -142.605511 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -10.089 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -208.224298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.224298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.224298 (E_RNA) where: Base-Base interactions energy: -68.143 where: short stacking energy: -54.494 Base-Backbone interact. energy: -2.569 local terms energy: -137.512287 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -23.384 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: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -191.214881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.214881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.214881 (E_RNA) where: Base-Base interactions energy: -65.112 where: short stacking energy: -48.144 Base-Backbone interact. energy: 1.018 local terms energy: -127.120597 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: 10.065 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: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -657.467294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.467294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.467294 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -185.679 Base-Backbone interact. energy: -2.600 local terms energy: -227.288567 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -52.237 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -623.827611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.827611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.827611 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -179.207 Base-Backbone interact. energy: -1.420 local terms energy: -223.730038 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -588.584753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584753 (E_RNA) where: Base-Base interactions energy: -381.067 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.445 local terms energy: -207.072780 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -43.372 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -556.922342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922342 (E_RNA) where: Base-Base interactions energy: -331.639 where: short stacking energy: -158.909 Base-Backbone interact. energy: -2.606 local terms energy: -222.677650 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -48.979 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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -485.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.723418 (E_RNA) where: Base-Base interactions energy: -284.671 where: short stacking energy: -125.422 Base-Backbone interact. energy: -0.699 local terms energy: -200.353213 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -35.810 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -453.655794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.655794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.655794 (E_RNA) where: Base-Base interactions energy: -270.773 where: short stacking energy: -131.564 Base-Backbone interact. energy: -1.924 local terms energy: -180.958329 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -29.752 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -396.212090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.212090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.212090 (E_RNA) where: Base-Base interactions energy: -233.427 where: short stacking energy: -90.758 Base-Backbone interact. energy: -0.905 local terms energy: -161.879345 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -18.103 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -217.055301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.055301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.055301 (E_RNA) where: Base-Base interactions energy: -67.135 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.101 local terms energy: -149.818952 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -7.183 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -200.223098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.223098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.223098 (E_RNA) where: Base-Base interactions energy: -76.166 where: short stacking energy: -62.396 Base-Backbone interact. energy: 0.574 local terms energy: -124.630898 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: 5.240 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -188.069902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.069902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.069902 (E_RNA) where: Base-Base interactions energy: -63.264 where: short stacking energy: -54.269 Base-Backbone interact. energy: -0.850 local terms energy: -123.955690 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -639.107143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.107143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.107143 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -166.775 Base-Backbone interact. energy: -2.714 local terms energy: -217.969862 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -620.518121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.518121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.518121 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -197.213 Base-Backbone interact. energy: -0.656 local terms energy: -213.709395 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -52.441 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -599.136937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.136937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.136937 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -174.014 Base-Backbone interact. energy: 0.688 local terms energy: -207.840752 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -568.664470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.664470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664470 (E_RNA) where: Base-Base interactions energy: -350.717 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.036 local terms energy: -217.911109 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -51.794 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: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -442.616008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.616008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.616008 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -143.915 Base-Backbone interact. energy: 0.813 local terms energy: -178.590614 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -41.445 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: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -432.625685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.625685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.625685 (E_RNA) where: Base-Base interactions energy: -251.950 where: short stacking energy: -126.715 Base-Backbone interact. energy: -1.818 local terms energy: -178.857989 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -26.086 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -402.365234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.365234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.365234 (E_RNA) where: Base-Base interactions energy: -226.537 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.440 local terms energy: -175.387723 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -219.709878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.709878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.709878 (E_RNA) where: Base-Base interactions energy: -69.647 where: short stacking energy: -69.636 Base-Backbone interact. energy: 0.304 local terms energy: -150.366484 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -21.999 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: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -196.337039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.337039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.337039 (E_RNA) where: Base-Base interactions energy: -64.291 where: short stacking energy: -62.110 Base-Backbone interact. energy: -0.825 local terms energy: -131.220269 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: 9.154 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: 27 Temperature: 1.350000 Total energy: -181.387853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.387853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.387853 (E_RNA) where: Base-Base interactions energy: -67.305 where: short stacking energy: -51.902 Base-Backbone interact. energy: -0.610 local terms energy: -113.472779 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: 10.095 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -646.873608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.873608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.873608 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -188.189 Base-Backbone interact. energy: 0.206 local terms energy: -215.441145 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -53.680 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: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -643.444290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.444290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.444290 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -183.412 Base-Backbone interact. energy: -0.633 local terms energy: -217.549582 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -591.402686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402686 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -176.893 Base-Backbone interact. energy: -2.885 local terms energy: -209.851193 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -43.893 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -548.020562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020562 (E_RNA) where: Base-Base interactions energy: -339.668 where: short stacking energy: -160.809 Base-Backbone interact. energy: -1.216 local terms energy: -207.136990 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -34.753 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: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -423.418758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.418758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.418758 (E_RNA) where: Base-Base interactions energy: -246.150 where: short stacking energy: -122.920 Base-Backbone interact. energy: 0.417 local terms energy: -177.685359 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -440.740748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.740748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.740748 (E_RNA) where: Base-Base interactions energy: -243.719 where: short stacking energy: -103.030 Base-Backbone interact. energy: 0.295 local terms energy: -197.317248 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -39.025 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -387.461439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.461439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.461439 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -114.358 Base-Backbone interact. energy: 4.151 local terms energy: -150.322359 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -22.081 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -215.626505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.626505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.626505 (E_RNA) where: Base-Base interactions energy: -73.340 where: short stacking energy: -51.054 Base-Backbone interact. energy: 0.506 local terms energy: -142.792636 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -8.752 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -204.550128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.550128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.550128 (E_RNA) where: Base-Base interactions energy: -75.498 where: short stacking energy: -53.531 Base-Backbone interact. energy: -1.791 local terms energy: -127.261290 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -188.306424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.306424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.306424 (E_RNA) where: Base-Base interactions energy: -80.545 where: short stacking energy: -53.076 Base-Backbone interact. energy: -0.713 local terms energy: -107.048447 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: 18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -656.484975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.484975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.484975 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -187.796 Base-Backbone interact. energy: -3.019 local terms energy: -222.103912 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -55.119 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: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -644.345901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.345901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.345901 (E_RNA) where: Base-Base interactions energy: -420.205 where: short stacking energy: -186.564 Base-Backbone interact. energy: 0.272 local terms energy: -224.413173 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -59.281 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -579.713040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.713040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.713040 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -165.886 Base-Backbone interact. energy: 4.583 local terms energy: -208.943103 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -542.234077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.234077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234077 (E_RNA) where: Base-Base interactions energy: -340.805 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.687 local terms energy: -200.742637 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.710 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: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -401.431675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.431675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.431675 (E_RNA) where: Base-Base interactions energy: -227.961 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.565 local terms energy: -172.905050 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -28.124 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -399.914106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.914106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.914106 (E_RNA) where: Base-Base interactions energy: -216.609 where: short stacking energy: -111.195 Base-Backbone interact. energy: 0.041 local terms energy: -183.345748 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -406.041101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.041101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.041101 (E_RNA) where: Base-Base interactions energy: -236.737 where: short stacking energy: -115.839 Base-Backbone interact. energy: -0.220 local terms energy: -169.084379 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -20.687 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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -222.222432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.222432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.222432 (E_RNA) where: Base-Base interactions energy: -82.370 where: short stacking energy: -67.899 Base-Backbone interact. energy: -2.297 local terms energy: -137.555168 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -222.929963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.929963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.929963 (E_RNA) where: Base-Base interactions energy: -97.960 where: short stacking energy: -59.823 Base-Backbone interact. energy: -0.630 local terms energy: -124.340174 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: 1.789 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: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -190.128861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.128861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.128861 (E_RNA) where: Base-Base interactions energy: -73.400 where: short stacking energy: -54.951 Base-Backbone interact. energy: 7.607 local terms energy: -124.335583 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 6.175 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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -682.843134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.843134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.843134 (E_RNA) where: Base-Base interactions energy: -456.210 where: short stacking energy: -197.715 Base-Backbone interact. energy: -1.944 local terms energy: -224.689453 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -57.743 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: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -625.948923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.948923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.948923 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -168.587 Base-Backbone interact. energy: -1.679 local terms energy: -224.648155 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -52.406 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -605.476308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476308 (E_RNA) where: Base-Base interactions energy: -402.458 where: short stacking energy: -182.414 Base-Backbone interact. energy: -0.352 local terms energy: -202.665789 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.549 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -552.391637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.391637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391637 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.722 local terms energy: -187.757775 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.164 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: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -416.242351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.242351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.242351 (E_RNA) where: Base-Base interactions energy: -242.263 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.541 local terms energy: -173.438598 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -407.618602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.618602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.618602 (E_RNA) where: Base-Base interactions energy: -237.029 where: short stacking energy: -112.419 Base-Backbone interact. energy: -0.339 local terms energy: -170.250656 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -24.307 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: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -426.886444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.886444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.886444 (E_RNA) where: Base-Base interactions energy: -286.763 where: short stacking energy: -107.800 Base-Backbone interact. energy: 2.414 local terms energy: -142.537425 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -9.529 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: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -228.410393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.410393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.410393 (E_RNA) where: Base-Base interactions energy: -89.907 where: short stacking energy: -59.450 Base-Backbone interact. energy: 0.375 local terms energy: -138.879218 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -1.729 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -202.607635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.607635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.607635 (E_RNA) where: Base-Base interactions energy: -76.268 where: short stacking energy: -53.532 Base-Backbone interact. energy: 0.749 local terms energy: -127.088642 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: 4.075 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -185.755492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.755492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.755492 (E_RNA) where: Base-Base interactions energy: -56.269 where: short stacking energy: -48.619 Base-Backbone interact. energy: 4.730 local terms energy: -134.216342 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: 8.584 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: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -692.743955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.743955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.743955 (E_RNA) where: Base-Base interactions energy: -461.792 where: short stacking energy: -207.322 Base-Backbone interact. energy: 3.769 local terms energy: -234.720728 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -54.719 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -622.071211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.071211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.071211 (E_RNA) where: Base-Base interactions energy: -399.850 where: short stacking energy: -169.426 Base-Backbone interact. energy: -4.469 local terms energy: -217.752190 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -49.730 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -605.661965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.661965 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.281 local terms energy: -216.727856 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -25.848 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -519.488707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.488707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.488707 (E_RNA) where: Base-Base interactions energy: -329.294 where: short stacking energy: -147.717 Base-Backbone interact. energy: -1.408 local terms energy: -188.786626 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -33.325 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: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -464.033623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.033623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.033623 (E_RNA) where: Base-Base interactions energy: -278.637 where: short stacking energy: -126.497 Base-Backbone interact. energy: 0.646 local terms energy: -186.041890 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -29.795 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -450.567122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.567122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.567122 (E_RNA) where: Base-Base interactions energy: -285.024 where: short stacking energy: -118.764 Base-Backbone interact. energy: 0.719 local terms energy: -166.262066 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -25.878 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: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -388.839839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.839839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.839839 (E_RNA) where: Base-Base interactions energy: -220.813 where: short stacking energy: -108.648 Base-Backbone interact. energy: -1.225 local terms energy: -166.801529 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -24.638 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -219.518355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.518355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.518355 (E_RNA) where: Base-Base interactions energy: -76.055 where: short stacking energy: -60.813 Base-Backbone interact. energy: -1.155 local terms energy: -142.307711 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: 4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -200.166587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.166587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.166587 (E_RNA) where: Base-Base interactions energy: -54.393 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.489 local terms energy: -145.284329 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: 3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -177.776884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.776884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.776884 (E_RNA) where: Base-Base interactions energy: -59.460 where: short stacking energy: -52.719 Base-Backbone interact. energy: -1.171 local terms energy: -117.146198 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: 9.462 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -685.011897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.011897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.011897 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -205.668 Base-Backbone interact. energy: -0.642 local terms energy: -245.078536 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -620.404828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.404828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.404828 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -168.668 Base-Backbone interact. energy: -3.568 local terms energy: -227.432258 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -636.331680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.331680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.331680 (E_RNA) where: Base-Base interactions energy: -436.713 where: short stacking energy: -165.254 Base-Backbone interact. energy: 1.551 local terms energy: -201.169255 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -46.709 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -564.885894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.885894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.885894 (E_RNA) where: Base-Base interactions energy: -371.650 where: short stacking energy: -162.176 Base-Backbone interact. energy: 0.472 local terms energy: -193.708546 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -474.725846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.725846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.725846 (E_RNA) where: Base-Base interactions energy: -283.453 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.844 local terms energy: -190.429164 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -28.596 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -418.265604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.265604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.265604 (E_RNA) where: Base-Base interactions energy: -247.180 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.212 local terms energy: -170.873871 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -23.281 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: 32 Temperature: 1.200000 Total energy: -365.369842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.369842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.369842 (E_RNA) where: Base-Base interactions energy: -213.982 where: short stacking energy: -82.354 Base-Backbone interact. energy: 1.176 local terms energy: -152.564113 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -12.286 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -211.328970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.328970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.328970 (E_RNA) where: Base-Base interactions energy: -61.363 where: short stacking energy: -36.439 Base-Backbone interact. energy: 1.346 local terms energy: -151.311323 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -22.886 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -203.141405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.141405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.141405 (E_RNA) where: Base-Base interactions energy: -58.695 where: short stacking energy: -44.441 Base-Backbone interact. energy: -0.075 local terms energy: -144.370980 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: 2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -199.134614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.134614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.134614 (E_RNA) where: Base-Base interactions energy: -76.437 where: short stacking energy: -69.087 Base-Backbone interact. energy: -0.877 local terms energy: -121.820574 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -689.007335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.007335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.007335 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -202.838 Base-Backbone interact. energy: 0.850 local terms energy: -246.273772 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -652.831817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.831817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.831817 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -184.051 Base-Backbone interact. energy: -2.919 local terms energy: -216.879585 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -605.535964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.535964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535964 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.892 local terms energy: -214.019388 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -54.893 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: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -534.912360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.912360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.912360 (E_RNA) where: Base-Base interactions energy: -350.483 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.715 local terms energy: -183.714037 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -478.443293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.443293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.443293 (E_RNA) where: Base-Base interactions energy: -304.441 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.749 local terms energy: -173.253552 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -21.463 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -404.687752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.687752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.687752 (E_RNA) where: Base-Base interactions energy: -232.690 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.281 local terms energy: -171.717174 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -339.955259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.955259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.955259 (E_RNA) where: Base-Base interactions energy: -185.174 where: short stacking energy: -76.788 Base-Backbone interact. energy: -1.251 local terms energy: -153.530090 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -213.827448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.827448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.827448 (E_RNA) where: Base-Base interactions energy: -76.766 where: short stacking energy: -62.621 Base-Backbone interact. energy: -0.692 local terms energy: -136.368717 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -213.381082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.381082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.381082 (E_RNA) where: Base-Base interactions energy: -76.995 where: short stacking energy: -72.954 Base-Backbone interact. energy: -0.530 local terms energy: -135.855952 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -5.324 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -188.630544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.630544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.630544 (E_RNA) where: Base-Base interactions energy: -62.087 where: short stacking energy: -50.213 Base-Backbone interact. energy: -0.660 local terms energy: -125.883718 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: 10.572 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -684.351489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.351489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.351489 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -203.464 Base-Backbone interact. energy: -1.091 local terms energy: -245.556018 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -31.582 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -667.857462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.857462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.857462 (E_RNA) where: Base-Base interactions energy: -453.914 where: short stacking energy: -188.711 Base-Backbone interact. energy: -0.373 local terms energy: -213.571206 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -592.537078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537078 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.549 local terms energy: -205.405266 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -28.809 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -539.781559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.781559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.781559 (E_RNA) where: Base-Base interactions energy: -338.763 where: short stacking energy: -157.686 Base-Backbone interact. energy: -1.173 local terms energy: -199.846058 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -46.718 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -463.216262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.216262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.216262 (E_RNA) where: Base-Base interactions energy: -290.324 where: short stacking energy: -113.843 Base-Backbone interact. energy: -1.565 local terms energy: -171.327593 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -13.884 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -395.201733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.201733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.201733 (E_RNA) where: Base-Base interactions energy: -247.371 where: short stacking energy: -100.651 Base-Backbone interact. energy: 0.707 local terms energy: -148.537667 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -16.954 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: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -361.945375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.945375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945375 (E_RNA) where: Base-Base interactions energy: -191.845 where: short stacking energy: -80.579 Base-Backbone interact. energy: -0.370 local terms energy: -169.729826 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -229.247386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.247386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.247386 (E_RNA) where: Base-Base interactions energy: -102.123 where: short stacking energy: -73.224 Base-Backbone interact. energy: -1.331 local terms energy: -125.793384 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -8.337 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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -211.437322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.437322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.437322 (E_RNA) where: Base-Base interactions energy: -78.648 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.545 local terms energy: -132.243853 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -6.425 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -187.034556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.034556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.034556 (E_RNA) where: Base-Base interactions energy: -58.321 where: short stacking energy: -34.681 Base-Backbone interact. energy: -3.300 local terms energy: -125.413675 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: 12.039 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -679.051820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.051820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.051820 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -191.797 Base-Backbone interact. energy: 1.448 local terms energy: -243.195451 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -67.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -628.998851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.998851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.998851 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -178.479 Base-Backbone interact. energy: -2.293 local terms energy: -227.392945 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -653.609026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.609026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.609026 (E_RNA) where: Base-Base interactions energy: -445.238 where: short stacking energy: -174.483 Base-Backbone interact. energy: -2.296 local terms energy: -206.074940 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -495.963078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.963078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.963078 (E_RNA) where: Base-Base interactions energy: -301.571 where: short stacking energy: -137.701 Base-Backbone interact. energy: -1.062 local terms energy: -193.330668 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -525.790927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.790927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.790927 (E_RNA) where: Base-Base interactions energy: -347.606 where: short stacking energy: -157.771 Base-Backbone interact. energy: 0.139 local terms energy: -178.323704 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -384.402482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.402482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.402482 (E_RNA) where: Base-Base interactions energy: -218.624 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.769 local terms energy: -165.009848 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -9.959 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -287.621063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.621063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.621063 (E_RNA) where: Base-Base interactions energy: -134.435 where: short stacking energy: -75.693 Base-Backbone interact. energy: 1.847 local terms energy: -155.033295 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -228.668519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.668519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.668519 (E_RNA) where: Base-Base interactions energy: -84.575 where: short stacking energy: -58.589 Base-Backbone interact. energy: -1.157 local terms energy: -142.936397 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -10.187 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: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -198.902276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.902276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.902276 (E_RNA) where: Base-Base interactions energy: -56.813 where: short stacking energy: -55.588 Base-Backbone interact. energy: 1.100 local terms energy: -143.188408 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -2.127 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -205.887153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.887153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.887153 (E_RNA) where: Base-Base interactions energy: -68.950 where: short stacking energy: -52.935 Base-Backbone interact. energy: -0.735 local terms energy: -136.202642 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.293 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -676.777181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.777181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.777181 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -206.524 Base-Backbone interact. energy: -0.018 local terms energy: -232.414781 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -63.061 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -590.579348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579348 (E_RNA) where: Base-Base interactions energy: -385.978 where: short stacking energy: -178.101 Base-Backbone interact. energy: -1.241 local terms energy: -203.360222 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -43.383 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -634.932817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.932817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.932817 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.339 local terms energy: -208.748055 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -516.166121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.166121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.166121 (E_RNA) where: Base-Base interactions energy: -323.830 where: short stacking energy: -158.437 Base-Backbone interact. energy: -1.089 local terms energy: -191.247421 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -37.184 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -517.442501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442501 (E_RNA) where: Base-Base interactions energy: -321.189 where: short stacking energy: -158.291 Base-Backbone interact. energy: -1.667 local terms energy: -194.586872 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -381.714068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.714068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.714068 (E_RNA) where: Base-Base interactions energy: -207.704 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.426 local terms energy: -173.583545 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -14.371 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -265.540476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.540476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.540476 (E_RNA) where: Base-Base interactions energy: -122.776 where: short stacking energy: -79.682 Base-Backbone interact. energy: 1.660 local terms energy: -144.424565 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -296.824739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.824739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.824739 (E_RNA) where: Base-Base interactions energy: -163.348 where: short stacking energy: -78.148 Base-Backbone interact. energy: 1.730 local terms energy: -135.206976 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: 1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -211.191362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.191362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.191362 (E_RNA) where: Base-Base interactions energy: -93.421 where: short stacking energy: -61.194 Base-Backbone interact. energy: -1.639 local terms energy: -116.131695 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -215.159662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.159662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.159662 (E_RNA) where: Base-Base interactions energy: -89.523 where: short stacking energy: -48.822 Base-Backbone interact. energy: -1.473 local terms energy: -124.163265 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: 8.942 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: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -683.215272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.215272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.215272 (E_RNA) where: Base-Base interactions energy: -450.357 where: short stacking energy: -213.640 Base-Backbone interact. energy: -0.280 local terms energy: -232.577915 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -61.189 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -634.973625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.973625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.973625 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -180.604 Base-Backbone interact. energy: -1.241 local terms energy: -214.988668 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -25.885 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -556.712691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.712691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712691 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -171.326 Base-Backbone interact. energy: -1.293 local terms energy: -192.039505 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -529.579523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.579523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.579523 (E_RNA) where: Base-Base interactions energy: -334.076 where: short stacking energy: -146.923 Base-Backbone interact. energy: -1.165 local terms energy: -194.338119 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -535.479755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479755 (E_RNA) where: Base-Base interactions energy: -347.358 where: short stacking energy: -147.569 Base-Backbone interact. energy: 4.882 local terms energy: -193.003334 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -415.012336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.012336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.012336 (E_RNA) where: Base-Base interactions energy: -256.485 where: short stacking energy: -118.793 Base-Backbone interact. energy: -1.338 local terms energy: -157.188470 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -21.752 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: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -289.764193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.764193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.764193 (E_RNA) where: Base-Base interactions energy: -147.840 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.549 local terms energy: -141.375038 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -19.211 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: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -274.037465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.037465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.037465 (E_RNA) where: Base-Base interactions energy: -133.018 where: short stacking energy: -70.727 Base-Backbone interact. energy: -1.179 local terms energy: -139.839809 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -3.775 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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -200.224280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.224280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.224280 (E_RNA) where: Base-Base interactions energy: -74.373 where: short stacking energy: -54.517 Base-Backbone interact. energy: -1.433 local terms energy: -124.417892 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -2.388 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -188.566319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.566319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.566319 (E_RNA) where: Base-Base interactions energy: -73.497 where: short stacking energy: -51.394 Base-Backbone interact. energy: 2.379 local terms energy: -117.447633 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: 11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -677.105225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.105225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.105225 (E_RNA) where: Base-Base interactions energy: -449.640 where: short stacking energy: -203.566 Base-Backbone interact. energy: -1.057 local terms energy: -226.407888 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -59.303 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -651.516745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.516745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.516745 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -183.254 Base-Backbone interact. energy: -0.967 local terms energy: -232.584193 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -58.813 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: 38 Temperature: 1.000000 Total energy: -611.370041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.370041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.370041 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -165.278 Base-Backbone interact. energy: 1.694 local terms energy: -221.017920 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -547.658224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.658224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658224 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -132.538 Base-Backbone interact. energy: 1.546 local terms energy: -188.363472 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -29.489 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -550.137354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.137354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.137354 (E_RNA) where: Base-Base interactions energy: -354.419 where: short stacking energy: -155.717 Base-Backbone interact. energy: 0.303 local terms energy: -196.021575 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -43.438 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -393.836492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.836492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.836492 (E_RNA) where: Base-Base interactions energy: -224.905 where: short stacking energy: -103.189 Base-Backbone interact. energy: -0.693 local terms energy: -168.238925 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -20.173 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -308.531896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.531896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.531896 (E_RNA) where: Base-Base interactions energy: -156.123 where: short stacking energy: -105.911 Base-Backbone interact. energy: 0.196 local terms energy: -152.604331 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -18.870 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: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -232.217318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.217318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.217318 (E_RNA) where: Base-Base interactions energy: -101.301 where: short stacking energy: -60.674 Base-Backbone interact. energy: 1.905 local terms energy: -132.821782 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -3.026 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -184.233881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.233881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.233881 (E_RNA) where: Base-Base interactions energy: -68.208 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.942 local terms energy: -115.083692 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: 10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -188.988602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.988602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.988602 (E_RNA) where: Base-Base interactions energy: -58.230 where: short stacking energy: -43.194 Base-Backbone interact. energy: -0.641 local terms energy: -130.117682 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: 1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -678.837606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.837606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.837606 (E_RNA) where: Base-Base interactions energy: -445.263 where: short stacking energy: -215.065 Base-Backbone interact. energy: 1.427 local terms energy: -235.002214 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -60.998 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -650.330236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.330236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.330236 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -190.871 Base-Backbone interact. energy: -0.364 local terms energy: -228.567759 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -588.580998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.580998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580998 (E_RNA) where: Base-Base interactions energy: -374.882 where: short stacking energy: -172.275 Base-Backbone interact. energy: 0.144 local terms energy: -213.843516 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -45.342 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: 39 Temperature: 1.050000 Total energy: -532.386528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.386528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.386528 (E_RNA) where: Base-Base interactions energy: -329.171 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.095 local terms energy: -203.120548 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -534.666282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.666282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666282 (E_RNA) where: Base-Base interactions energy: -349.189 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.876 local terms energy: -184.601237 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -42.628 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: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -439.416893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.416893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.416893 (E_RNA) where: Base-Base interactions energy: -257.272 where: short stacking energy: -108.579 Base-Backbone interact. energy: -1.893 local terms energy: -180.251544 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -299.742393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.742393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.742393 (E_RNA) where: Base-Base interactions energy: -157.461 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.536 local terms energy: -141.745738 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -14.275 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -237.543187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.543187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.543187 (E_RNA) where: Base-Base interactions energy: -96.676 where: short stacking energy: -57.911 Base-Backbone interact. energy: -0.496 local terms energy: -140.370985 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: 4.777 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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -220.838067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.838067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.838067 (E_RNA) where: Base-Base interactions energy: -102.219 where: short stacking energy: -64.193 Base-Backbone interact. energy: -1.213 local terms energy: -117.406396 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -8.423 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: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -199.460383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.460383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.460383 (E_RNA) where: Base-Base interactions energy: -74.588 where: short stacking energy: -56.412 Base-Backbone interact. energy: 1.019 local terms energy: -125.891906 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: 11.641 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: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -687.437121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.437121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.437121 (E_RNA) where: Base-Base interactions energy: -441.532 where: short stacking energy: -208.179 Base-Backbone interact. energy: -1.618 local terms energy: -244.287197 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -64.319 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: 40 Temperature: 0.950000 Total energy: -660.833800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.833800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.833800 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -183.444 Base-Backbone interact. energy: -0.430 local terms energy: -215.194078 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -54.552 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -536.617193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.617193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617193 (E_RNA) where: Base-Base interactions energy: -351.698 where: short stacking energy: -141.385 Base-Backbone interact. energy: 2.000 local terms energy: -186.919751 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -25.517 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: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -550.567033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.567033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.567033 (E_RNA) where: Base-Base interactions energy: -344.885 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.960 local terms energy: -204.722735 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -519.419352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.419352 (E_RNA) where: Base-Base interactions energy: -331.474 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.966 local terms energy: -186.979830 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -29.028 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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -461.191374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.191374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.191374 (E_RNA) where: Base-Base interactions energy: -273.746 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.574 local terms energy: -186.871189 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -30.612 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -276.718871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.718871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.718871 (E_RNA) where: Base-Base interactions energy: -132.439 where: short stacking energy: -84.380 Base-Backbone interact. energy: -1.563 local terms energy: -142.716032 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -5.001 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: 40 Temperature: 1.250000 Total energy: -263.372841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.372841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.372841 (E_RNA) where: Base-Base interactions energy: -104.248 where: short stacking energy: -77.209 Base-Backbone interact. energy: -0.015 local terms energy: -159.109875 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -15.535 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: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -202.542732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.542732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.542732 (E_RNA) where: Base-Base interactions energy: -74.615 where: short stacking energy: -67.169 Base-Backbone interact. energy: -0.060 local terms energy: -127.868120 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -0.826 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -233.652293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.652293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.652293 (E_RNA) where: Base-Base interactions energy: -113.754 where: short stacking energy: -61.456 Base-Backbone interact. energy: -0.853 local terms energy: -119.044891 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -701.280272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.280272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.280272 (E_RNA) where: Base-Base interactions energy: -465.077 where: short stacking energy: -208.100 Base-Backbone interact. energy: -0.806 local terms energy: -235.398073 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -65.091 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: 41 Temperature: 0.950000 Total energy: -649.572746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.572746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.572746 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -183.085 Base-Backbone interact. energy: 0.018 local terms energy: -223.888281 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -51.575 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: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -553.088196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.088196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088196 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -137.885 Base-Backbone interact. energy: -0.831 local terms energy: -186.064680 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -17.539 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: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -557.032946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.032946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.032946 (E_RNA) where: Base-Base interactions energy: -363.590 where: short stacking energy: -148.460 Base-Backbone interact. energy: -1.329 local terms energy: -192.113763 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -516.641035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.641035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.641035 (E_RNA) where: Base-Base interactions energy: -323.041 where: short stacking energy: -134.157 Base-Backbone interact. energy: -0.469 local terms energy: -193.130766 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -34.463 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: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -433.435690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.435690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.435690 (E_RNA) where: Base-Base interactions energy: -238.494 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.467 local terms energy: -194.474795 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -22.104 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -326.183626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.183626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.183626 (E_RNA) where: Base-Base interactions energy: -164.033 where: short stacking energy: -85.894 Base-Backbone interact. energy: -2.682 local terms energy: -159.468446 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -14.687 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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -226.813129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.813129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.813129 (E_RNA) where: Base-Base interactions energy: -72.057 where: short stacking energy: -62.395 Base-Backbone interact. energy: -0.125 local terms energy: -154.630420 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -2.787 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -238.319849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.319849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.319849 (E_RNA) where: Base-Base interactions energy: -92.758 where: short stacking energy: -63.107 Base-Backbone interact. energy: -0.955 local terms energy: -144.607012 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -212.166052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.166052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.166052 (E_RNA) where: Base-Base interactions energy: -102.794 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.677 local terms energy: -108.694774 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: 7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -680.806058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.806058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.806058 (E_RNA) where: Base-Base interactions energy: -451.471 where: short stacking energy: -201.326 Base-Backbone interact. energy: -1.324 local terms energy: -228.011179 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -64.081 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -675.654011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.654011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.654011 (E_RNA) where: Base-Base interactions energy: -446.151 where: short stacking energy: -193.285 Base-Backbone interact. energy: -0.427 local terms energy: -229.076230 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -58.660 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: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -607.137916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.137916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.137916 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -164.058 Base-Backbone interact. energy: -1.143 local terms energy: -215.084228 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -555.260535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.260535 (E_RNA) where: Base-Base interactions energy: -367.811 where: short stacking energy: -161.996 Base-Backbone interact. energy: 0.240 local terms energy: -187.689466 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -34.644 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -558.278789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.278789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278789 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -147.406 Base-Backbone interact. energy: -1.824 local terms energy: -192.949154 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -36.882 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -416.580630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.580630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.580630 (E_RNA) where: Base-Base interactions energy: -254.551 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.943 local terms energy: -161.086311 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -299.505490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.505490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.505490 (E_RNA) where: Base-Base interactions energy: -157.683 where: short stacking energy: -73.563 Base-Backbone interact. energy: -2.231 local terms energy: -139.591866 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -16.496 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -217.064800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.064800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.064800 (E_RNA) where: Base-Base interactions energy: -71.483 where: short stacking energy: -59.808 Base-Backbone interact. energy: 0.173 local terms energy: -145.754738 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -6.187 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -219.687460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.687460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.687460 (E_RNA) where: Base-Base interactions energy: -90.218 where: short stacking energy: -49.663 Base-Backbone interact. energy: -0.237 local terms energy: -129.231688 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: 8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -211.328686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.328686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.328686 (E_RNA) where: Base-Base interactions energy: -65.324 where: short stacking energy: -45.634 Base-Backbone interact. energy: -0.643 local terms energy: -145.362154 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -8.412 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -684.029249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.029249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.029249 (E_RNA) where: Base-Base interactions energy: -453.547 where: short stacking energy: -186.941 Base-Backbone interact. energy: -1.869 local terms energy: -228.613678 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -65.721 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -672.994176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.994176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.994176 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -196.354 Base-Backbone interact. energy: -0.607 local terms energy: -236.533234 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -601.811198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811198 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.822 local terms energy: -202.625965 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -574.931335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931335 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -147.989 Base-Backbone interact. energy: -1.324 local terms energy: -205.423821 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -45.792 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -546.615032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.615032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615032 (E_RNA) where: Base-Base interactions energy: -358.237 where: short stacking energy: -156.285 Base-Backbone interact. energy: 0.125 local terms energy: -188.503734 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -408.825982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.825982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.825982 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.337 local terms energy: -175.247034 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -287.633199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.633199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.633199 (E_RNA) where: Base-Base interactions energy: -140.006 where: short stacking energy: -72.819 Base-Backbone interact. energy: -0.984 local terms energy: -146.642970 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -17.089 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: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -215.641791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.641791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.641791 (E_RNA) where: Base-Base interactions energy: -84.762 where: short stacking energy: -73.082 Base-Backbone interact. energy: -0.847 local terms energy: -130.032428 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: 1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -200.765146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.765146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.765146 (E_RNA) where: Base-Base interactions energy: -60.443 where: short stacking energy: -54.805 Base-Backbone interact. energy: -2.752 local terms energy: -137.570015 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -3.564 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: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -196.300285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.300285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.300285 (E_RNA) where: Base-Base interactions energy: -76.116 where: short stacking energy: -47.059 Base-Backbone interact. energy: -1.196 local terms energy: -118.988019 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: 9.798 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -686.288772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.288772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.288772 (E_RNA) where: Base-Base interactions energy: -442.025 where: short stacking energy: -197.256 Base-Backbone interact. energy: -2.143 local terms energy: -242.120694 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -62.921 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -675.078392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.078392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.078392 (E_RNA) where: Base-Base interactions energy: -457.490 where: short stacking energy: -196.417 Base-Backbone interact. energy: -1.515 local terms energy: -216.073792 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -63.311 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -607.856096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856096 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -172.411 Base-Backbone interact. energy: 0.154 local terms energy: -221.120178 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -50.737 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -578.129230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129230 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.413 local terms energy: -190.055817 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -41.586 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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -541.494744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.494744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.494744 (E_RNA) where: Base-Base interactions energy: -355.829 where: short stacking energy: -151.590 Base-Backbone interact. energy: 0.808 local terms energy: -186.473348 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -435.183389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.183389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.183389 (E_RNA) where: Base-Base interactions energy: -242.193 where: short stacking energy: -124.715 Base-Backbone interact. energy: 0.207 local terms energy: -193.197244 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -29.221 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -292.933559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.933559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.933559 (E_RNA) where: Base-Base interactions energy: -128.839 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.404 local terms energy: -163.691262 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -10.776 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -219.989233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.989233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.989233 (E_RNA) where: Base-Base interactions energy: -89.149 where: short stacking energy: -49.149 Base-Backbone interact. energy: -1.615 local terms energy: -129.225675 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: 5.475 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: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -195.207604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.207604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.207604 (E_RNA) where: Base-Base interactions energy: -64.504 where: short stacking energy: -45.929 Base-Backbone interact. energy: -0.259 local terms energy: -130.445459 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -246.370919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.370919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.370919 (E_RNA) where: Base-Base interactions energy: -114.127 where: short stacking energy: -54.121 Base-Backbone interact. energy: -0.936 local terms energy: -131.307467 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -22.986 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: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -684.133281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.133281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.133281 (E_RNA) where: Base-Base interactions energy: -454.078 where: short stacking energy: -202.341 Base-Backbone interact. energy: -0.516 local terms energy: -229.539058 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -662.334022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.334022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.334022 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -198.944 Base-Backbone interact. energy: -0.935 local terms energy: -222.499251 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -620.516676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.516676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.516676 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -191.682 Base-Backbone interact. energy: -1.210 local terms energy: -199.175262 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -46.399 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -604.127903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127903 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -167.062 Base-Backbone interact. energy: -1.998 local terms energy: -208.264297 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.728 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: 45 Temperature: 1.100000 Total energy: -501.310529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.310529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.310529 (E_RNA) where: Base-Base interactions energy: -323.245 where: short stacking energy: -143.984 Base-Backbone interact. energy: -2.336 local terms energy: -175.729955 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -25.474 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: 45 Temperature: 1.150000 Total energy: -451.615362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.615362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.615362 (E_RNA) where: Base-Base interactions energy: -267.466 where: short stacking energy: -129.101 Base-Backbone interact. energy: -1.989 local terms energy: -182.160043 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -39.710 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -303.452837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.452837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.452837 (E_RNA) where: Base-Base interactions energy: -155.061 where: short stacking energy: -87.513 Base-Backbone interact. energy: 1.792 local terms energy: -150.184562 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -11.554 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: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -234.044051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.044051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.044051 (E_RNA) where: Base-Base interactions energy: -95.624 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.594 local terms energy: -137.825739 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -26.340 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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -186.799897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.799897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.799897 (E_RNA) where: Base-Base interactions energy: -48.926 where: short stacking energy: -44.167 Base-Backbone interact. energy: 2.647 local terms energy: -140.521249 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.993 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: 45 Temperature: 1.350000 Total energy: -246.420557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.420557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.420557 (E_RNA) where: Base-Base interactions energy: -118.541 where: short stacking energy: -59.565 Base-Backbone interact. energy: -0.846 local terms energy: -127.034149 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -5.300 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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -674.842850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.842850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.842850 (E_RNA) where: Base-Base interactions energy: -455.262 where: short stacking energy: -186.463 Base-Backbone interact. energy: -1.176 local terms energy: -218.405258 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -662.872672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.872672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.872672 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -201.582 Base-Backbone interact. energy: -0.737 local terms energy: -229.951959 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -620.664420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.664420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.664420 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -171.915 Base-Backbone interact. energy: -1.122 local terms energy: -199.837942 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.650 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: 46 Temperature: 1.050000 Total energy: -588.342959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342959 (E_RNA) where: Base-Base interactions energy: -375.743 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.408 local terms energy: -212.192182 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -502.909518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.909518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909518 (E_RNA) where: Base-Base interactions energy: -325.367 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.634 local terms energy: -176.907613 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -455.628257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.628257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.628257 (E_RNA) where: Base-Base interactions energy: -268.062 where: short stacking energy: -126.480 Base-Backbone interact. energy: 1.197 local terms energy: -188.763246 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -36.857 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -300.242976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.242976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.242976 (E_RNA) where: Base-Base interactions energy: -146.917 where: short stacking energy: -88.246 Base-Backbone interact. energy: -0.670 local terms energy: -152.656226 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -219.768375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.768375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.768375 (E_RNA) where: Base-Base interactions energy: -75.590 where: short stacking energy: -70.671 Base-Backbone interact. energy: -0.540 local terms energy: -143.638449 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: 1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -246.064145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.064145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.064145 (E_RNA) where: Base-Base interactions energy: -101.918 where: short stacking energy: -74.544 Base-Backbone interact. energy: 1.438 local terms energy: -145.584338 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -27.934 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -211.751631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.751631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.751631 (E_RNA) where: Base-Base interactions energy: -72.214 where: short stacking energy: -65.335 Base-Backbone interact. energy: -1.182 local terms energy: -138.354991 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -680.847515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.847515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.847515 (E_RNA) where: Base-Base interactions energy: -454.079 where: short stacking energy: -189.626 Base-Backbone interact. energy: -2.924 local terms energy: -223.845200 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -637.320697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.320697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.320697 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.748 local terms energy: -211.248360 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -630.085142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.085142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.085142 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -178.653 Base-Backbone interact. energy: -1.396 local terms energy: -216.376839 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -55.932 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -596.256942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256942 (E_RNA) where: Base-Base interactions energy: -383.714 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.712 local terms energy: -211.831272 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -44.157 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -510.667002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.667002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.667002 (E_RNA) where: Base-Base interactions energy: -319.556 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.911 local terms energy: -190.199637 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -447.562470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.562470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.562470 (E_RNA) where: Base-Base interactions energy: -261.172 where: short stacking energy: -124.213 Base-Backbone interact. energy: -0.415 local terms energy: -185.975412 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -30.220 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -334.774202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.774202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.774202 (E_RNA) where: Base-Base interactions energy: -196.931 where: short stacking energy: -90.194 Base-Backbone interact. energy: 1.799 local terms energy: -139.641784 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -267.391648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.391648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.391648 (E_RNA) where: Base-Base interactions energy: -123.951 where: short stacking energy: -64.597 Base-Backbone interact. energy: -1.001 local terms energy: -142.439212 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -8.189 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -205.184972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.184972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.184972 (E_RNA) where: Base-Base interactions energy: -70.669 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.365 local terms energy: -134.151063 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -185.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.264992 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -51.692 Base-Backbone interact. energy: -0.108 local terms energy: -129.259683 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: 2.795 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -666.129736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.129736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.129736 (E_RNA) where: Base-Base interactions energy: -442.831 where: short stacking energy: -184.926 Base-Backbone interact. energy: -0.732 local terms energy: -222.566427 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -662.078542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.078542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.078542 (E_RNA) where: Base-Base interactions energy: -456.984 where: short stacking energy: -183.657 Base-Backbone interact. energy: -1.631 local terms energy: -203.463783 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -632.345884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.345884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.345884 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -183.367 Base-Backbone interact. energy: -1.441 local terms energy: -222.496592 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -48.930 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -621.834871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.834871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.834871 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -181.272 Base-Backbone interact. energy: -1.309 local terms energy: -217.551871 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -56.808 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -499.499275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.499275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.499275 (E_RNA) where: Base-Base interactions energy: -314.273 where: short stacking energy: -139.275 Base-Backbone interact. energy: 0.190 local terms energy: -185.416829 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -29.702 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: 48 Temperature: 1.150000 Total energy: -420.133937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.133937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.133937 (E_RNA) where: Base-Base interactions energy: -234.703 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.961 local terms energy: -184.469187 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -26.042 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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -389.426444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.426444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.426444 (E_RNA) where: Base-Base interactions energy: -227.208 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.769 local terms energy: -161.449035 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -19.372 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -238.936779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.936779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.936779 (E_RNA) where: Base-Base interactions energy: -110.981 where: short stacking energy: -62.610 Base-Backbone interact. energy: 1.400 local terms energy: -129.356219 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -5.321 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -215.994634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.994634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.994634 (E_RNA) where: Base-Base interactions energy: -92.887 where: short stacking energy: -57.521 Base-Backbone interact. energy: 1.668 local terms energy: -124.775407 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -1.387 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -194.133093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.133093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.133093 (E_RNA) where: Base-Base interactions energy: -59.543 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.882 local terms energy: -133.708415 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -24.929 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -658.739047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.739047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.739047 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -192.309 Base-Backbone interact. energy: -2.207 local terms energy: -235.099880 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -53.728 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -642.680455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.680455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.680455 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -181.440 Base-Backbone interact. energy: -1.893 local terms energy: -203.227331 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -24.667 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -654.103881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.103881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.103881 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -192.510 Base-Backbone interact. energy: -0.250 local terms energy: -233.343217 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -63.630 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: 49 Temperature: 1.050000 Total energy: -595.156730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156730 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -152.074 Base-Backbone interact. energy: -2.154 local terms energy: -203.017296 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -43.868 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -486.109149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.109149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.109149 (E_RNA) where: Base-Base interactions energy: -308.210 where: short stacking energy: -130.220 Base-Backbone interact. energy: 0.202 local terms energy: -178.101301 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -28.096 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -380.719374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.719374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.719374 (E_RNA) where: Base-Base interactions energy: -220.355 where: short stacking energy: -104.538 Base-Backbone interact. energy: -0.635 local terms energy: -159.729540 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -9.527 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -372.137845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.137845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.137845 (E_RNA) where: Base-Base interactions energy: -212.573 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.434 local terms energy: -159.130627 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -21.318 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: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -222.706218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.706218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.706218 (E_RNA) where: Base-Base interactions energy: -90.117 where: short stacking energy: -64.054 Base-Backbone interact. energy: -0.534 local terms energy: -132.054623 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: 1.360 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: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -192.842167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.842167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.842167 (E_RNA) where: Base-Base interactions energy: -61.817 where: short stacking energy: -46.733 Base-Backbone interact. energy: -1.276 local terms energy: -129.748980 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: 4.609 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: 49 Temperature: 1.350000 Total energy: -191.992133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.992133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.992133 (E_RNA) where: Base-Base interactions energy: -61.322 where: short stacking energy: -39.232 Base-Backbone interact. energy: -1.853 local terms energy: -128.817289 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: 14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -664.045375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.045375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.045375 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -182.466 Base-Backbone interact. energy: 2.157 local terms energy: -223.730875 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -52.628 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -660.583435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.583435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.583435 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -181.138 Base-Backbone interact. energy: 0.149 local terms energy: -220.817140 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -671.862638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.862638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.862638 (E_RNA) where: Base-Base interactions energy: -447.529 where: short stacking energy: -198.485 Base-Backbone interact. energy: -1.091 local terms energy: -223.242217 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -579.982109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.982109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982109 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -166.205 Base-Backbone interact. energy: -2.416 local terms energy: -191.451420 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -50.699 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -494.043939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.043939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.043939 (E_RNA) where: Base-Base interactions energy: -315.691 where: short stacking energy: -129.011 Base-Backbone interact. energy: 0.500 local terms energy: -178.852375 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -26.513 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: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -444.713392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.713392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.713392 (E_RNA) where: Base-Base interactions energy: -258.683 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.341 local terms energy: -185.689666 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -360.948299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.948299 (E_RNA) where: Base-Base interactions energy: -202.473 where: short stacking energy: -81.643 Base-Backbone interact. energy: -0.561 local terms energy: -157.914075 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -10.332 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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -213.125092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.125092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.125092 (E_RNA) where: Base-Base interactions energy: -64.223 where: short stacking energy: -53.100 Base-Backbone interact. energy: 0.880 local terms energy: -149.782161 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: 1.701 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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -239.021629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.021629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.021629 (E_RNA) where: Base-Base interactions energy: -110.865 where: short stacking energy: -68.813 Base-Backbone interact. energy: 0.283 local terms energy: -128.440192 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -6.876 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -190.413818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.413818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.413818 (E_RNA) where: Base-Base interactions energy: -66.553 where: short stacking energy: -50.418 Base-Backbone interact. energy: 0.521 local terms energy: -124.382171 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: 3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -660.443737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.443737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.443737 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -180.999 Base-Backbone interact. energy: -2.323 local terms energy: -229.501649 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -48.111 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -653.775554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.775554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.775554 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -191.587 Base-Backbone interact. energy: -3.361 local terms energy: -218.734037 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -63.149 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -621.699687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.699687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.699687 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -172.821 Base-Backbone interact. energy: -1.274 local terms energy: -212.868494 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -50.219 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -569.543753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.543753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543753 (E_RNA) where: Base-Base interactions energy: -355.069 where: short stacking energy: -160.301 Base-Backbone interact. energy: -2.396 local terms energy: -212.079278 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -37.127 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: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -519.787919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.787919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.787919 (E_RNA) where: Base-Base interactions energy: -330.068 where: short stacking energy: -134.652 Base-Backbone interact. energy: 1.119 local terms energy: -190.838685 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -39.529 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: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -467.862700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.862700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.862700 (E_RNA) where: Base-Base interactions energy: -275.918 where: short stacking energy: -135.998 Base-Backbone interact. energy: -0.944 local terms energy: -191.000928 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -354.683055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.683055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.683055 (E_RNA) where: Base-Base interactions energy: -208.102 where: short stacking energy: -95.409 Base-Backbone interact. energy: -0.067 local terms energy: -146.513674 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -9.753 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -286.343458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.343458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.343458 (E_RNA) where: Base-Base interactions energy: -120.608 where: short stacking energy: -87.753 Base-Backbone interact. energy: 0.067 local terms energy: -165.802551 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -17.051 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -200.448272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.448272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.448272 (E_RNA) where: Base-Base interactions energy: -62.265 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.311 local terms energy: -137.872799 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: 2.627 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -185.608839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.608839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.608839 (E_RNA) where: Base-Base interactions energy: -58.423 where: short stacking energy: -39.799 Base-Backbone interact. energy: 0.635 local terms energy: -127.820575 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -11.581 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: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -661.387804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.387804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.387804 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -192.665 Base-Backbone interact. energy: -0.926 local terms energy: -225.258557 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -645.147869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.147869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.147869 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -193.572 Base-Backbone interact. energy: 0.044 local terms energy: -219.730115 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -56.238 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -626.719448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.719448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.719448 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -176.832 Base-Backbone interact. energy: 0.215 local terms energy: -210.296936 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -51.298 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -559.019108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.019108 (E_RNA) where: Base-Base interactions energy: -347.562 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.259 local terms energy: -211.198101 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -37.481 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -511.327900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.327900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327900 (E_RNA) where: Base-Base interactions energy: -322.972 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.848 local terms energy: -187.508754 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -468.461658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.461658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.461658 (E_RNA) where: Base-Base interactions energy: -297.416 where: short stacking energy: -142.793 Base-Backbone interact. energy: 0.966 local terms energy: -172.012576 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -32.602 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -242.515988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.515988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.515988 (E_RNA) where: Base-Base interactions energy: -81.955 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.865 local terms energy: -159.695787 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -30.250 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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -286.672327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.672327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.672327 (E_RNA) where: Base-Base interactions energy: -160.644 where: short stacking energy: -91.180 Base-Backbone interact. energy: -0.694 local terms energy: -125.334215 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -10.282 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: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -204.160156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.160156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.160156 (E_RNA) where: Base-Base interactions energy: -64.015 where: short stacking energy: -43.989 Base-Backbone interact. energy: -1.331 local terms energy: -138.814989 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: 1.061 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: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -188.251247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.251247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.251247 (E_RNA) where: Base-Base interactions energy: -59.892 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.497 local terms energy: -127.862329 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: 4.940 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -672.211517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.211517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.211517 (E_RNA) where: Base-Base interactions energy: -450.494 where: short stacking energy: -191.488 Base-Backbone interact. energy: -2.568 local terms energy: -219.149600 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -53.218 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -671.681600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.681600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.681600 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -206.197 Base-Backbone interact. energy: 0.551 local terms energy: -224.023374 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -643.664727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.664727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.664727 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -167.852 Base-Backbone interact. energy: -1.005 local terms energy: -203.491391 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -23.561 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -558.030034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.030034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030034 (E_RNA) where: Base-Base interactions energy: -349.055 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.556 local terms energy: -208.419014 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -488.949732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.949732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.949732 (E_RNA) where: Base-Base interactions energy: -301.048 where: short stacking energy: -118.245 Base-Backbone interact. energy: -0.952 local terms energy: -186.949558 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -510.463421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.463421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.463421 (E_RNA) where: Base-Base interactions energy: -312.507 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.315 local terms energy: -197.641166 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -43.378 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -290.865028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.865028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.865028 (E_RNA) where: Base-Base interactions energy: -153.365 where: short stacking energy: -82.648 Base-Backbone interact. energy: -1.062 local terms energy: -136.437589 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -329.733482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.733482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.733482 (E_RNA) where: Base-Base interactions energy: -178.486 where: short stacking energy: -76.658 Base-Backbone interact. energy: -1.845 local terms energy: -149.402688 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -21.599 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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -199.118767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.118767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.118767 (E_RNA) where: Base-Base interactions energy: -86.395 where: short stacking energy: -69.200 Base-Backbone interact. energy: -0.602 local terms energy: -112.122314 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -221.290239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.290239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.290239 (E_RNA) where: Base-Base interactions energy: -94.396 where: short stacking energy: -67.584 Base-Backbone interact. energy: -1.500 local terms energy: -125.394954 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: 10.298 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -680.597544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.597544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.597544 (E_RNA) where: Base-Base interactions energy: -447.898 where: short stacking energy: -195.580 Base-Backbone interact. energy: -2.538 local terms energy: -230.161684 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -57.109 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: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -680.676599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.676599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.676599 (E_RNA) where: Base-Base interactions energy: -448.891 where: short stacking energy: -197.011 Base-Backbone interact. energy: -2.205 local terms energy: -229.579874 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -66.116 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: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -577.420535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420535 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -156.497 Base-Backbone interact. energy: 0.359 local terms energy: -192.132731 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -36.162 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -585.655320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655320 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -162.321 Base-Backbone interact. energy: -2.845 local terms energy: -191.283244 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -40.131 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -543.013357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013357 (E_RNA) where: Base-Base interactions energy: -350.971 where: short stacking energy: -150.679 Base-Backbone interact. energy: 1.196 local terms energy: -193.239178 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -43.935 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -496.151681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.151681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.151681 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -143.358 Base-Backbone interact. energy: -1.596 local terms energy: -190.417256 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -41.042 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -331.811479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.811479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.811479 (E_RNA) where: Base-Base interactions energy: -171.995 where: short stacking energy: -77.686 Base-Backbone interact. energy: -0.405 local terms energy: -159.411857 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -30.856 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: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -243.213499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.213499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.213499 (E_RNA) where: Base-Base interactions energy: -99.422 where: short stacking energy: -57.465 Base-Backbone interact. energy: -1.683 local terms energy: -142.109079 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: 4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -201.105973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.105973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.105973 (E_RNA) where: Base-Base interactions energy: -67.932 where: short stacking energy: -48.375 Base-Backbone interact. energy: -1.071 local terms energy: -132.103016 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -20.895 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -208.473881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.473881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.473881 (E_RNA) where: Base-Base interactions energy: -68.528 where: short stacking energy: -45.766 Base-Backbone interact. energy: -1.232 local terms energy: -138.714031 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: 6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -667.738396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.738396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.738396 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -188.562 Base-Backbone interact. energy: -1.471 local terms energy: -221.683637 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -690.253358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.253358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.253358 (E_RNA) where: Base-Base interactions energy: -452.403 where: short stacking energy: -205.899 Base-Backbone interact. energy: -0.299 local terms energy: -237.551222 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -65.301 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: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -567.055122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.055122 (E_RNA) where: Base-Base interactions energy: -356.267 where: short stacking energy: -159.456 Base-Backbone interact. energy: 0.475 local terms energy: -211.263346 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -643.731434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.731434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.731434 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -168.156 Base-Backbone interact. energy: -2.560 local terms energy: -220.617466 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -54.649 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -531.105391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.105391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.105391 (E_RNA) where: Base-Base interactions energy: -332.212 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.193 local terms energy: -198.699920 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -42.351 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: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -543.030599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.030599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030599 (E_RNA) where: Base-Base interactions energy: -344.934 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.410 local terms energy: -197.686719 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -322.214921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.214921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.214921 (E_RNA) where: Base-Base interactions energy: -162.464 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.008 local terms energy: -159.742849 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -11.379 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: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -229.026372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.026372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.026372 (E_RNA) where: Base-Base interactions energy: -97.272 where: short stacking energy: -59.135 Base-Backbone interact. energy: -1.628 local terms energy: -130.125854 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -17.664 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -204.728279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.728279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.728279 (E_RNA) where: Base-Base interactions energy: -70.949 where: short stacking energy: -64.717 Base-Backbone interact. energy: -0.723 local terms energy: -133.056566 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: 9.348 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: 55 Temperature: 1.350000 Total energy: -202.293729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.293729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.293729 (E_RNA) where: Base-Base interactions energy: -73.866 where: short stacking energy: -51.057 Base-Backbone interact. energy: -1.792 local terms energy: -126.635138 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: 0.293 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: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -674.722205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.722205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.722205 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -172.480 Base-Backbone interact. energy: -2.016 local terms energy: -233.289124 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -55.333 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -679.637572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.637572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.637572 (E_RNA) where: Base-Base interactions energy: -453.081 where: short stacking energy: -197.030 Base-Backbone interact. energy: -0.507 local terms energy: -226.050005 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -59.390 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -626.306691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.306691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.306691 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -173.697 Base-Backbone interact. energy: -2.478 local terms energy: -214.311751 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -54.931 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -532.427474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427474 (E_RNA) where: Base-Base interactions energy: -350.727 where: short stacking energy: -152.581 Base-Backbone interact. energy: -1.042 local terms energy: -180.658447 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -27.809 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: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -519.822350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.822350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.822350 (E_RNA) where: Base-Base interactions energy: -312.026 where: short stacking energy: -154.416 Base-Backbone interact. energy: 0.065 local terms energy: -207.861235 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -32.060 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -488.110664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.110664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.110664 (E_RNA) where: Base-Base interactions energy: -293.862 where: short stacking energy: -123.734 Base-Backbone interact. energy: -0.897 local terms energy: -193.351105 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -33.866 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -272.131207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.131207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.131207 (E_RNA) where: Base-Base interactions energy: -125.609 where: short stacking energy: -80.492 Base-Backbone interact. energy: -1.136 local terms energy: -145.386529 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -286.657752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.657752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.657752 (E_RNA) where: Base-Base interactions energy: -146.107 where: short stacking energy: -65.472 Base-Backbone interact. energy: 0.340 local terms energy: -140.890533 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -29.079 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: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -208.382270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.382270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.382270 (E_RNA) where: Base-Base interactions energy: -67.208 where: short stacking energy: -57.540 Base-Backbone interact. energy: -1.244 local terms energy: -139.929749 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: 8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -172.728612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.728612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.728612 (E_RNA) where: Base-Base interactions energy: -60.482 where: short stacking energy: -42.948 Base-Backbone interact. energy: -0.802 local terms energy: -111.445013 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: 20.525 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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -666.743914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.743914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.743914 (E_RNA) where: Base-Base interactions energy: -450.421 where: short stacking energy: -175.418 Base-Backbone interact. energy: -1.052 local terms energy: -215.270610 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -689.673664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.673664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.673664 (E_RNA) where: Base-Base interactions energy: -451.388 where: short stacking energy: -205.060 Base-Backbone interact. energy: 0.726 local terms energy: -239.012131 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -603.667504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.667504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.667504 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.199 local terms energy: -218.072196 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -50.923 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -525.034829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.034829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.034829 (E_RNA) where: Base-Base interactions energy: -329.686 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.899 local terms energy: -194.450109 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -44.445 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: 57 Temperature: 1.100000 Total energy: -529.471295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.471295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.471295 (E_RNA) where: Base-Base interactions energy: -343.159 where: short stacking energy: -152.438 Base-Backbone interact. energy: 0.371 local terms energy: -186.682316 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -35.047 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: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -490.972540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.972540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.972540 (E_RNA) where: Base-Base interactions energy: -294.831 where: short stacking energy: -126.537 Base-Backbone interact. energy: 1.792 local terms energy: -197.933761 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -315.593343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.593343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.593343 (E_RNA) where: Base-Base interactions energy: -146.668 where: short stacking energy: -85.881 Base-Backbone interact. energy: 1.057 local terms energy: -169.981984 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -277.278295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.278295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.278295 (E_RNA) where: Base-Base interactions energy: -120.092 where: short stacking energy: -83.204 Base-Backbone interact. energy: -1.721 local terms energy: -155.464553 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -8.471 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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -186.548260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.548260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.548260 (E_RNA) where: Base-Base interactions energy: -60.038 where: short stacking energy: -53.727 Base-Backbone interact. energy: 2.100 local terms energy: -128.610706 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -183.312162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.312162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.312162 (E_RNA) where: Base-Base interactions energy: -61.318 where: short stacking energy: -47.685 Base-Backbone interact. energy: 1.031 local terms energy: -123.025727 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: 13.358 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: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -697.977993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.977993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.977993 (E_RNA) where: Base-Base interactions energy: -463.174 where: short stacking energy: -207.795 Base-Backbone interact. energy: 0.670 local terms energy: -235.473560 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -62.543 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -638.058258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.058258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.058258 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -178.295 Base-Backbone interact. energy: -1.368 local terms energy: -216.191015 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -597.298631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.298631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298631 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -164.307 Base-Backbone interact. energy: -1.229 local terms energy: -227.855493 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -52.209 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -542.073083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.073083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073083 (E_RNA) where: Base-Base interactions energy: -337.284 where: short stacking energy: -170.143 Base-Backbone interact. energy: -2.395 local terms energy: -202.394110 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -506.881691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.881691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.881691 (E_RNA) where: Base-Base interactions energy: -339.290 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.668 local terms energy: -166.923579 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -494.141195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.141195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.141195 (E_RNA) where: Base-Base interactions energy: -319.344 where: short stacking energy: -153.063 Base-Backbone interact. energy: -1.361 local terms energy: -173.435803 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -43.672 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -332.039727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.039727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039727 (E_RNA) where: Base-Base interactions energy: -170.473 where: short stacking energy: -93.605 Base-Backbone interact. energy: -1.112 local terms energy: -160.454579 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -11.147 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -276.164936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.164936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.164936 (E_RNA) where: Base-Base interactions energy: -126.965 where: short stacking energy: -73.961 Base-Backbone interact. energy: -1.017 local terms energy: -148.182434 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -16.958 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -192.108534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.108534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.108534 (E_RNA) where: Base-Base interactions energy: -53.802 where: short stacking energy: -47.039 Base-Backbone interact. energy: 2.225 local terms energy: -140.531412 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: 10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -171.948018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.948018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.948018 (E_RNA) where: Base-Base interactions energy: -48.580 where: short stacking energy: -47.997 Base-Backbone interact. energy: -0.641 local terms energy: -122.727777 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: 9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -695.577547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.577547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.577547 (E_RNA) where: Base-Base interactions energy: -450.363 where: short stacking energy: -207.510 Base-Backbone interact. energy: -1.136 local terms energy: -244.078773 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -64.546 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -659.643644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.643644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.643644 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -187.409 Base-Backbone interact. energy: -3.172 local terms energy: -218.738565 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -588.474523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474523 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.766 local terms energy: -210.571328 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -538.388935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.388935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.388935 (E_RNA) where: Base-Base interactions energy: -348.901 where: short stacking energy: -158.593 Base-Backbone interact. energy: -1.515 local terms energy: -187.972948 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -504.769307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.769307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.769307 (E_RNA) where: Base-Base interactions energy: -306.925 where: short stacking energy: -148.787 Base-Backbone interact. energy: -3.013 local terms energy: -194.830939 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -45.651 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -474.424524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.424524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.424524 (E_RNA) where: Base-Base interactions energy: -277.145 where: short stacking energy: -122.720 Base-Backbone interact. energy: -2.384 local terms energy: -194.895213 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -33.107 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -348.936352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.936352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.936352 (E_RNA) where: Base-Base interactions energy: -184.961 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.221 local terms energy: -163.753903 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -19.711 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -214.756632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.756632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.756632 (E_RNA) where: Base-Base interactions energy: -66.548 where: short stacking energy: -46.817 Base-Backbone interact. energy: -0.504 local terms energy: -147.704454 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -2.884 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -211.976852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.976852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.976852 (E_RNA) where: Base-Base interactions energy: -67.990 where: short stacking energy: -54.111 Base-Backbone interact. energy: -0.709 local terms energy: -143.277749 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -11.592 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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -235.695567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.695567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.695567 (E_RNA) where: Base-Base interactions energy: -109.880 where: short stacking energy: -55.484 Base-Backbone interact. energy: 3.268 local terms energy: -129.083505 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -0.298 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: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -691.485311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.485311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.485311 (E_RNA) where: Base-Base interactions energy: -457.231 where: short stacking energy: -208.152 Base-Backbone interact. energy: -0.698 local terms energy: -233.556494 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -64.442 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: 60 Temperature: 0.950000 Total energy: -652.374482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.374482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.374482 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -190.969 Base-Backbone interact. energy: -1.361 local terms energy: -216.014256 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -611.918700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.918700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.918700 (E_RNA) where: Base-Base interactions energy: -406.922 where: short stacking energy: -163.078 Base-Backbone interact. energy: 0.688 local terms energy: -205.683784 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -527.716017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.716017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.716017 (E_RNA) where: Base-Base interactions energy: -337.266 where: short stacking energy: -151.078 Base-Backbone interact. energy: 1.556 local terms energy: -192.006007 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -44.066 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: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -493.680077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.680077 (E_RNA) where: Base-Base interactions energy: -280.291 where: short stacking energy: -138.219 Base-Backbone interact. energy: 0.724 local terms energy: -214.113623 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -462.300281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.300281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.300281 (E_RNA) where: Base-Base interactions energy: -285.404 where: short stacking energy: -121.569 Base-Backbone interact. energy: 2.692 local terms energy: -179.587993 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -31.238 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -363.909995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.909995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.909995 (E_RNA) where: Base-Base interactions energy: -195.959 where: short stacking energy: -104.746 Base-Backbone interact. energy: -1.715 local terms energy: -166.236196 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -206.776686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.776686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.776686 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -61.397 Base-Backbone interact. energy: -0.481 local terms energy: -140.216764 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -8.797 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -253.209404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.209404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.209404 (E_RNA) where: Base-Base interactions energy: -111.701 where: short stacking energy: -58.926 Base-Backbone interact. energy: -2.045 local terms energy: -139.463487 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -30.843 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: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -175.728576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.728576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.728576 (E_RNA) where: Base-Base interactions energy: -57.101 where: short stacking energy: -50.411 Base-Backbone interact. energy: -0.944 local terms energy: -117.683595 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: 13.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -702.136187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.136187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.136187 (E_RNA) where: Base-Base interactions energy: -470.907 where: short stacking energy: -208.720 Base-Backbone interact. energy: -0.763 local terms energy: -230.466157 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -645.193956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.193956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.193956 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -187.156 Base-Backbone interact. energy: 0.272 local terms energy: -221.089017 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -54.434 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -594.951244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951244 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -161.433 Base-Backbone interact. energy: -1.785 local terms energy: -204.158506 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -563.159380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.159380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159380 (E_RNA) where: Base-Base interactions energy: -356.879 where: short stacking energy: -157.232 Base-Backbone interact. energy: -1.041 local terms energy: -205.239913 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -37.692 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -471.519037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.519037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.519037 (E_RNA) where: Base-Base interactions energy: -271.583 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.278 local terms energy: -199.658752 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -36.723 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -436.273251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.273251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.273251 (E_RNA) where: Base-Base interactions energy: -277.100 where: short stacking energy: -121.146 Base-Backbone interact. energy: -1.675 local terms energy: -157.497913 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -22.353 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -364.189023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.189023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.189023 (E_RNA) where: Base-Base interactions energy: -203.212 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.459 local terms energy: -160.517281 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -15.771 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -201.216513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.216513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.216513 (E_RNA) where: Base-Base interactions energy: -69.345 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.708 local terms energy: -131.163749 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -2.912 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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -186.282614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.282614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.282614 (E_RNA) where: Base-Base interactions energy: -47.393 where: short stacking energy: -41.931 Base-Backbone interact. energy: -1.127 local terms energy: -137.762793 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: 1.652 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -186.035708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.035708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.035708 (E_RNA) where: Base-Base interactions energy: -71.164 where: short stacking energy: -60.851 Base-Backbone interact. energy: 1.035 local terms energy: -115.906455 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: 4.363 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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -713.917105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.917105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.917105 (E_RNA) where: Base-Base interactions energy: -468.431 where: short stacking energy: -211.045 Base-Backbone interact. energy: -1.041 local terms energy: -244.445198 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -65.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -660.766536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.766536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.766536 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -191.474 Base-Backbone interact. energy: -2.361 local terms energy: -230.285244 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -589.607283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607283 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -169.318 Base-Backbone interact. energy: 1.774 local terms energy: -199.307571 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -557.881811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.881811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881811 (E_RNA) where: Base-Base interactions energy: -358.179 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.339 local terms energy: -199.364228 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -38.928 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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -458.378821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.378821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.378821 (E_RNA) where: Base-Base interactions energy: -272.263 where: short stacking energy: -114.948 Base-Backbone interact. energy: -1.722 local terms energy: -184.394275 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -429.539611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.539611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.539611 (E_RNA) where: Base-Base interactions energy: -254.470 where: short stacking energy: -111.869 Base-Backbone interact. energy: -1.378 local terms energy: -173.691620 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -18.861 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -362.797064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.797064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.797064 (E_RNA) where: Base-Base interactions energy: -189.869 where: short stacking energy: -96.910 Base-Backbone interact. energy: -1.468 local terms energy: -171.459581 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -18.367 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: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -232.448624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.448624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.448624 (E_RNA) where: Base-Base interactions energy: -95.062 where: short stacking energy: -61.542 Base-Backbone interact. energy: -0.450 local terms energy: -136.936946 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -8.584 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -216.220420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.220420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.220420 (E_RNA) where: Base-Base interactions energy: -68.848 where: short stacking energy: -65.126 Base-Backbone interact. energy: 1.347 local terms energy: -148.719530 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: 1.127 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -191.191238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.191238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.191238 (E_RNA) where: Base-Base interactions energy: -60.614 where: short stacking energy: -57.236 Base-Backbone interact. energy: -0.577 local terms energy: -130.000739 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -6.521 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -700.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.360707 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -204.072 Base-Backbone interact. energy: -1.923 local terms energy: -252.556933 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -65.726 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: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -667.267898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.267898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.267898 (E_RNA) where: Base-Base interactions energy: -458.900 where: short stacking energy: -187.578 Base-Backbone interact. energy: -0.137 local terms energy: -208.231035 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.705 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -578.238255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.238255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238255 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.354 local terms energy: -207.735657 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -29.858 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -567.475895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.475895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475895 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.068 local terms energy: -194.793039 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -44.887 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -498.541611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.541611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541611 (E_RNA) where: Base-Base interactions energy: -304.111 where: short stacking energy: -125.426 Base-Backbone interact. energy: -1.144 local terms energy: -193.286435 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -37.438 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: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -422.043588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.043588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.043588 (E_RNA) where: Base-Base interactions energy: -254.627 where: short stacking energy: -120.369 Base-Backbone interact. energy: -0.754 local terms energy: -166.662310 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -376.720373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.720373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.720373 (E_RNA) where: Base-Base interactions energy: -202.198 where: short stacking energy: -97.718 Base-Backbone interact. energy: -0.592 local terms energy: -173.930601 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -19.308 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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -221.428819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.428819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.428819 (E_RNA) where: Base-Base interactions energy: -92.234 where: short stacking energy: -67.056 Base-Backbone interact. energy: -1.320 local terms energy: -127.874085 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -1.484 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: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -212.262403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.262403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.262403 (E_RNA) where: Base-Base interactions energy: -84.295 where: short stacking energy: -69.106 Base-Backbone interact. energy: -0.095 local terms energy: -127.872327 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -13.778 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -221.469392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.469392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.469392 (E_RNA) where: Base-Base interactions energy: -93.448 where: short stacking energy: -59.395 Base-Backbone interact. energy: -0.102 local terms energy: -127.919521 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -9.191 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: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -698.453094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.453094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.453094 (E_RNA) where: Base-Base interactions energy: -470.372 where: short stacking energy: -207.133 Base-Backbone interact. energy: -0.757 local terms energy: -227.324981 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -61.072 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -664.719635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.719635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.719635 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -187.363 Base-Backbone interact. energy: 0.560 local terms energy: -235.480851 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -49.887 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -574.654330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.654330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.654330 (E_RNA) where: Base-Base interactions energy: -359.485 where: short stacking energy: -166.101 Base-Backbone interact. energy: -1.637 local terms energy: -213.531697 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -48.214 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -536.749542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.749542 (E_RNA) where: Base-Base interactions energy: -338.461 where: short stacking energy: -151.034 Base-Backbone interact. energy: -1.484 local terms energy: -196.804197 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -494.101414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.101414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.101414 (E_RNA) where: Base-Base interactions energy: -304.574 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.881 local terms energy: -188.646010 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -470.862853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.862853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.862853 (E_RNA) where: Base-Base interactions energy: -295.346 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.197 local terms energy: -175.320262 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -354.326038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.326038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.326038 (E_RNA) where: Base-Base interactions energy: -208.771 where: short stacking energy: -106.039 Base-Backbone interact. energy: -2.123 local terms energy: -143.432032 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -11.028 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -210.461704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.461704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.461704 (E_RNA) where: Base-Base interactions energy: -77.789 where: short stacking energy: -52.551 Base-Backbone interact. energy: -1.099 local terms energy: -131.572929 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -0.528 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -195.511946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.511946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.511946 (E_RNA) where: Base-Base interactions energy: -72.732 where: short stacking energy: -61.080 Base-Backbone interact. energy: 1.669 local terms energy: -124.448335 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: 5.599 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: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -195.608480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.608480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.608480 (E_RNA) where: Base-Base interactions energy: -75.574 where: short stacking energy: -59.205 Base-Backbone interact. energy: -0.945 local terms energy: -119.088799 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: 6.368 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: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -697.011610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.011610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.011610 (E_RNA) where: Base-Base interactions energy: -459.967 where: short stacking energy: -203.396 Base-Backbone interact. energy: 0.352 local terms energy: -237.395950 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -628.952644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.952644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.952644 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -177.546 Base-Backbone interact. energy: 3.035 local terms energy: -225.557172 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.125 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -558.067629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067629 (E_RNA) where: Base-Base interactions energy: -335.695 where: short stacking energy: -155.603 Base-Backbone interact. energy: -1.914 local terms energy: -220.459124 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -40.471 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -506.601910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.601910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.601910 (E_RNA) where: Base-Base interactions energy: -317.486 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.261 local terms energy: -188.854825 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -482.566205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.566205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.566205 (E_RNA) where: Base-Base interactions energy: -290.273 where: short stacking energy: -123.409 Base-Backbone interact. energy: 0.851 local terms energy: -193.144867 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -29.101 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -427.293714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.293714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.293714 (E_RNA) where: Base-Base interactions energy: -247.775 where: short stacking energy: -123.465 Base-Backbone interact. energy: -2.260 local terms energy: -177.258665 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -28.536 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: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -470.936222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.936222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.936222 (E_RNA) where: Base-Base interactions energy: -285.259 where: short stacking energy: -128.701 Base-Backbone interact. energy: -1.283 local terms energy: -184.393347 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -40.818 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: 65 Temperature: 1.250000 Total energy: -210.021105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.021105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.021105 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -59.299 Base-Backbone interact. energy: 0.520 local terms energy: -145.104921 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: 4.409 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -230.758111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.758111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.758111 (E_RNA) where: Base-Base interactions energy: -94.522 where: short stacking energy: -65.650 Base-Backbone interact. energy: -0.146 local terms energy: -136.090301 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -1.391 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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -193.380646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.380646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.380646 (E_RNA) where: Base-Base interactions energy: -82.897 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.279 local terms energy: -110.204655 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -700.145600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.145600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.145600 (E_RNA) where: Base-Base interactions energy: -465.638 where: short stacking energy: -199.180 Base-Backbone interact. energy: -2.523 local terms energy: -231.984786 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -67.446 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -630.666234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.666234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.666234 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -182.597 Base-Backbone interact. energy: -1.574 local terms energy: -205.138096 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -23.572 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -555.342106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.342106 (E_RNA) where: Base-Base interactions energy: -349.399 where: short stacking energy: -136.141 Base-Backbone interact. energy: -1.401 local terms energy: -204.542764 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -31.688 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -518.652720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.652720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.652720 (E_RNA) where: Base-Base interactions energy: -303.395 where: short stacking energy: -151.546 Base-Backbone interact. energy: -2.709 local terms energy: -212.548849 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -481.140567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.140567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.140567 (E_RNA) where: Base-Base interactions energy: -297.965 where: short stacking energy: -115.887 Base-Backbone interact. energy: 0.130 local terms energy: -183.305022 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -458.241541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.241541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.241541 (E_RNA) where: Base-Base interactions energy: -270.927 where: short stacking energy: -125.428 Base-Backbone interact. energy: -1.183 local terms energy: -186.131869 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -410.903656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.903656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.903656 (E_RNA) where: Base-Base interactions energy: -244.752 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.147 local terms energy: -166.004607 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -20.757 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -247.069772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.069772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.069772 (E_RNA) where: Base-Base interactions energy: -104.629 where: short stacking energy: -55.533 Base-Backbone interact. energy: 1.750 local terms energy: -144.190394 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -255.274094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.274094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.274094 (E_RNA) where: Base-Base interactions energy: -114.734 where: short stacking energy: -77.846 Base-Backbone interact. energy: 1.527 local terms energy: -142.067150 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -195.283633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.283633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.283633 (E_RNA) where: Base-Base interactions energy: -61.067 where: short stacking energy: -47.891 Base-Backbone interact. energy: -0.889 local terms energy: -133.328392 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: 7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -710.542169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.542169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.542169 (E_RNA) where: Base-Base interactions energy: -464.648 where: short stacking energy: -213.318 Base-Backbone interact. energy: -0.682 local terms energy: -245.212202 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -68.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -639.522292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.522292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.522292 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -185.789 Base-Backbone interact. energy: -1.879 local terms energy: -221.045458 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -52.889 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -597.348124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348124 (E_RNA) where: Base-Base interactions energy: -374.391 where: short stacking energy: -171.577 Base-Backbone interact. energy: 0.620 local terms energy: -223.576965 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -515.794289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.794289 (E_RNA) where: Base-Base interactions energy: -319.677 where: short stacking energy: -142.669 Base-Backbone interact. energy: -1.428 local terms energy: -194.689336 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -36.423 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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -483.624937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.624937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.624937 (E_RNA) where: Base-Base interactions energy: -316.906 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.134 local terms energy: -166.584848 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -34.483 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: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -456.003720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.003720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.003720 (E_RNA) where: Base-Base interactions energy: -282.076 where: short stacking energy: -142.659 Base-Backbone interact. energy: -1.147 local terms energy: -172.781524 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -424.982955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.982955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.982955 (E_RNA) where: Base-Base interactions energy: -264.097 where: short stacking energy: -130.166 Base-Backbone interact. energy: -2.722 local terms energy: -158.164023 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -25.546 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -276.969206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.969206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.969206 (E_RNA) where: Base-Base interactions energy: -120.693 where: short stacking energy: -60.378 Base-Backbone interact. energy: -0.475 local terms energy: -155.801005 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -213.460724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.460724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.460724 (E_RNA) where: Base-Base interactions energy: -71.749 where: short stacking energy: -47.935 Base-Backbone interact. energy: -2.060 local terms energy: -139.651965 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: 9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -184.849236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.849236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.849236 (E_RNA) where: Base-Base interactions energy: -58.188 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.366 local terms energy: -126.295328 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -699.849348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.849348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.849348 (E_RNA) where: Base-Base interactions energy: -468.369 where: short stacking energy: -202.215 Base-Backbone interact. energy: -0.664 local terms energy: -230.816005 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -646.788882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.788882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.788882 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -186.544 Base-Backbone interact. energy: 0.270 local terms energy: -225.134308 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -52.709 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -581.802224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.802224 (E_RNA) where: Base-Base interactions energy: -369.861 where: short stacking energy: -173.292 Base-Backbone interact. energy: -1.728 local terms energy: -210.213506 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -45.715 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -514.832816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.832816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.832816 (E_RNA) where: Base-Base interactions energy: -318.499 where: short stacking energy: -136.582 Base-Backbone interact. energy: 1.238 local terms energy: -197.571648 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -37.341 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -501.815560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.815560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.815560 (E_RNA) where: Base-Base interactions energy: -302.580 where: short stacking energy: -142.627 Base-Backbone interact. energy: -1.328 local terms energy: -197.907852 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -39.481 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -438.441321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.441321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.441321 (E_RNA) where: Base-Base interactions energy: -271.239 where: short stacking energy: -114.914 Base-Backbone interact. energy: 0.774 local terms energy: -167.976771 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -24.113 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: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -451.246117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.246117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.246117 (E_RNA) where: Base-Base interactions energy: -266.119 where: short stacking energy: -119.188 Base-Backbone interact. energy: 0.405 local terms energy: -185.531931 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -33.007 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -313.747407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.747407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.747407 (E_RNA) where: Base-Base interactions energy: -132.560 where: short stacking energy: -98.275 Base-Backbone interact. energy: 0.300 local terms energy: -181.488195 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -27.346 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: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -236.896924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.896924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.896924 (E_RNA) where: Base-Base interactions energy: -107.859 where: short stacking energy: -56.486 Base-Backbone interact. energy: -0.727 local terms energy: -128.310797 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -186.546874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.546874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.546874 (E_RNA) where: Base-Base interactions energy: -55.084 where: short stacking energy: -50.196 Base-Backbone interact. energy: -0.850 local terms energy: -130.613637 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: 3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -694.644157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.644157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.644157 (E_RNA) where: Base-Base interactions energy: -464.226 where: short stacking energy: -196.372 Base-Backbone interact. energy: 0.144 local terms energy: -230.561416 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -638.547381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.547381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.547381 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -176.495 Base-Backbone interact. energy: -1.330 local terms energy: -217.562618 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -601.772465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.772465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.772465 (E_RNA) where: Base-Base interactions energy: -389.058 where: short stacking energy: -168.686 Base-Backbone interact. energy: 0.170 local terms energy: -212.885098 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -542.429223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.429223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.429223 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.531 local terms energy: -185.864869 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -38.677 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -488.297305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.297305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297305 (E_RNA) where: Base-Base interactions energy: -288.657 where: short stacking energy: -138.664 Base-Backbone interact. energy: -2.747 local terms energy: -196.892525 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -457.666961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.666961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.666961 (E_RNA) where: Base-Base interactions energy: -280.232 where: short stacking energy: -131.364 Base-Backbone interact. energy: 1.605 local terms energy: -179.039233 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -400.336174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.336174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.336174 (E_RNA) where: Base-Base interactions energy: -236.046 where: short stacking energy: -97.213 Base-Backbone interact. energy: -1.408 local terms energy: -162.881827 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -10.467 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -277.480933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.480933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.480933 (E_RNA) where: Base-Base interactions energy: -136.190 where: short stacking energy: -75.605 Base-Backbone interact. energy: 1.894 local terms energy: -143.185264 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -11.015 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: 69 Temperature: 1.300000 Total energy: -228.348435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.348435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.348435 (E_RNA) where: Base-Base interactions energy: -98.841 where: short stacking energy: -71.365 Base-Backbone interact. energy: 0.163 local terms energy: -129.670488 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -2.051 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -210.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.206420 (E_RNA) where: Base-Base interactions energy: -91.257 where: short stacking energy: -67.191 Base-Backbone interact. energy: 0.815 local terms energy: -119.764086 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: 0.570 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -706.721371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.721371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.721371 (E_RNA) where: Base-Base interactions energy: -460.066 where: short stacking energy: -196.368 Base-Backbone interact. energy: -0.776 local terms energy: -245.879283 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -651.844398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.844398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.844398 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -194.418 Base-Backbone interact. energy: -0.145 local terms energy: -217.772274 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -54.571 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: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -609.545639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545639 (E_RNA) where: Base-Base interactions energy: -409.267 where: short stacking energy: -176.574 Base-Backbone interact. energy: -1.154 local terms energy: -199.124372 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -43.943 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: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -554.350953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.350953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.350953 (E_RNA) where: Base-Base interactions energy: -340.300 where: short stacking energy: -163.794 Base-Backbone interact. energy: -1.068 local terms energy: -212.983182 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -479.549090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.549090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.549090 (E_RNA) where: Base-Base interactions energy: -286.168 where: short stacking energy: -137.578 Base-Backbone interact. energy: -1.263 local terms energy: -192.118569 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -33.673 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -449.452516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.452516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.452516 (E_RNA) where: Base-Base interactions energy: -264.298 where: short stacking energy: -110.587 Base-Backbone interact. energy: -0.618 local terms energy: -184.536654 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -28.288 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -389.314305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.314305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.314305 (E_RNA) where: Base-Base interactions energy: -220.882 where: short stacking energy: -95.658 Base-Backbone interact. energy: 2.592 local terms energy: -171.024243 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -19.192 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -270.307424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.307424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.307424 (E_RNA) where: Base-Base interactions energy: -115.309 where: short stacking energy: -53.902 Base-Backbone interact. energy: 0.977 local terms energy: -155.974636 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -7.207 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -204.709716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.709716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.709716 (E_RNA) where: Base-Base interactions energy: -76.909 where: short stacking energy: -54.030 Base-Backbone interact. energy: 3.259 local terms energy: -131.059702 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: 2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -191.341817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.341817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.341817 (E_RNA) where: Base-Base interactions energy: -56.481 where: short stacking energy: -52.748 Base-Backbone interact. energy: -0.260 local terms energy: -134.601265 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -1.383 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: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -706.672426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.672426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.672426 (E_RNA) where: Base-Base interactions energy: -463.159 where: short stacking energy: -190.190 Base-Backbone interact. energy: 1.930 local terms energy: -245.443616 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -636.164851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.164851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.164851 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -181.651 Base-Backbone interact. energy: -0.275 local terms energy: -226.243423 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -57.718 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -607.200293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.200293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200293 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -179.639 Base-Backbone interact. energy: -0.445 local terms energy: -215.438678 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -50.927 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: 71 Temperature: 1.050000 Total energy: -511.605038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.605038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605038 (E_RNA) where: Base-Base interactions energy: -304.235 where: short stacking energy: -146.852 Base-Backbone interact. energy: -1.377 local terms energy: -205.993339 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -534.493843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.493843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493843 (E_RNA) where: Base-Base interactions energy: -330.768 where: short stacking energy: -156.897 Base-Backbone interact. energy: -2.470 local terms energy: -201.256165 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -43.319 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: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -450.457427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.457427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.457427 (E_RNA) where: Base-Base interactions energy: -270.951 where: short stacking energy: -128.942 Base-Backbone interact. energy: -0.268 local terms energy: -179.238922 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -17.742 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: 71 Temperature: 1.200000 Total energy: -332.335711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.335711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.335711 (E_RNA) where: Base-Base interactions energy: -184.476 where: short stacking energy: -80.314 Base-Backbone interact. energy: 0.165 local terms energy: -148.024957 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -8.789 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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -269.725939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.725939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.725939 (E_RNA) where: Base-Base interactions energy: -105.738 where: short stacking energy: -60.159 Base-Backbone interact. energy: -0.588 local terms energy: -163.399418 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -250.057210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.057210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.057210 (E_RNA) where: Base-Base interactions energy: -102.808 where: short stacking energy: -60.660 Base-Backbone interact. energy: -1.152 local terms energy: -146.097150 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -179.148286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.148286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.148286 (E_RNA) where: Base-Base interactions energy: -50.764 where: short stacking energy: -35.087 Base-Backbone interact. energy: -0.441 local terms energy: -127.942872 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: 11.901 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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -706.707863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.707863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.707863 (E_RNA) where: Base-Base interactions energy: -465.598 where: short stacking energy: -203.699 Base-Backbone interact. energy: -0.176 local terms energy: -240.933910 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -72.537 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -664.941927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.941927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.941927 (E_RNA) where: Base-Base interactions energy: -444.183 where: short stacking energy: -194.006 Base-Backbone interact. energy: 0.354 local terms energy: -221.113004 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -54.453 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -597.376978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.376978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.376978 (E_RNA) where: Base-Base interactions energy: -390.970 where: short stacking energy: -162.178 Base-Backbone interact. energy: 1.888 local terms energy: -208.295210 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -43.551 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -504.119252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.119252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.119252 (E_RNA) where: Base-Base interactions energy: -323.534 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.836 local terms energy: -179.749161 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -526.713961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.713961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.713961 (E_RNA) where: Base-Base interactions energy: -332.802 where: short stacking energy: -154.945 Base-Backbone interact. energy: 5.179 local terms energy: -199.091480 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -38.856 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: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -436.530453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.530453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.530453 (E_RNA) where: Base-Base interactions energy: -256.275 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.062 local terms energy: -180.192833 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -338.011261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.011261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.011261 (E_RNA) where: Base-Base interactions energy: -187.853 where: short stacking energy: -94.675 Base-Backbone interact. energy: -1.184 local terms energy: -148.974298 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -14.467 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -270.506177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.506177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.506177 (E_RNA) where: Base-Base interactions energy: -130.586 where: short stacking energy: -64.497 Base-Backbone interact. energy: 2.343 local terms energy: -142.263763 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -28.471 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -256.850731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.850731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.850731 (E_RNA) where: Base-Base interactions energy: -106.630 where: short stacking energy: -72.084 Base-Backbone interact. energy: 1.212 local terms energy: -151.432663 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -12.342 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: 72 Temperature: 1.350000 Total energy: -194.842638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.842638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.842638 (E_RNA) where: Base-Base interactions energy: -64.816 where: short stacking energy: -55.999 Base-Backbone interact. energy: -2.563 local terms energy: -127.463572 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: 2.437 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: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -698.874300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.874300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.874300 (E_RNA) where: Base-Base interactions energy: -457.303 where: short stacking energy: -195.849 Base-Backbone interact. energy: -0.928 local terms energy: -240.643928 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -664.937618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.937618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.937618 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -170.339 Base-Backbone interact. energy: 0.980 local terms energy: -219.604566 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -592.135778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.135778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.135778 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.462 local terms energy: -200.142660 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -45.364 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: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -534.005700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.005700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.005700 (E_RNA) where: Base-Base interactions energy: -339.020 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.181 local terms energy: -194.805319 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -25.570 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -484.556179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.556179 (E_RNA) where: Base-Base interactions energy: -305.533 where: short stacking energy: -136.234 Base-Backbone interact. energy: -1.633 local terms energy: -177.390214 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -434.041515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.041515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.041515 (E_RNA) where: Base-Base interactions energy: -247.880 where: short stacking energy: -126.007 Base-Backbone interact. energy: 0.468 local terms energy: -186.628982 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -35.025 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -318.204389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.204389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.204389 (E_RNA) where: Base-Base interactions energy: -177.062 where: short stacking energy: -80.484 Base-Backbone interact. energy: -1.146 local terms energy: -139.996800 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -24.724 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -279.122764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.122764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.122764 (E_RNA) where: Base-Base interactions energy: -135.268 where: short stacking energy: -69.747 Base-Backbone interact. energy: 2.558 local terms energy: -146.412488 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -8.355 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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -227.236278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.236278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.236278 (E_RNA) where: Base-Base interactions energy: -85.006 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.261 local terms energy: -141.969284 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: 3.187 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -190.281660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.281660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.281660 (E_RNA) where: Base-Base interactions energy: -57.530 where: short stacking energy: -47.369 Base-Backbone interact. energy: -1.181 local terms energy: -131.570963 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: 3.005 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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -675.881192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.881192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.881192 (E_RNA) where: Base-Base interactions energy: -449.490 where: short stacking energy: -182.165 Base-Backbone interact. energy: -0.626 local terms energy: -225.765046 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -692.621979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.621979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.621979 (E_RNA) where: Base-Base interactions energy: -455.556 where: short stacking energy: -211.529 Base-Backbone interact. energy: -1.326 local terms energy: -235.739847 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -66.472 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -595.676528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.676528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.676528 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.475 local terms energy: -208.531848 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -548.818377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818377 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.288 local terms energy: -200.805126 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -46.753 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -485.854477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.854477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854477 (E_RNA) where: Base-Base interactions energy: -303.332 where: short stacking energy: -138.157 Base-Backbone interact. energy: 2.295 local terms energy: -184.817560 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -434.861343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.861343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.861343 (E_RNA) where: Base-Base interactions energy: -256.863 where: short stacking energy: -128.570 Base-Backbone interact. energy: -1.330 local terms energy: -176.668314 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -25.904 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: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -277.186448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.186448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.186448 (E_RNA) where: Base-Base interactions energy: -117.970 where: short stacking energy: -82.461 Base-Backbone interact. energy: 0.219 local terms energy: -159.435976 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -24.905 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -306.369783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.369783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.369783 (E_RNA) where: Base-Base interactions energy: -162.260 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.266 local terms energy: -143.843428 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -6.886 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: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -206.257970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.257970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.257970 (E_RNA) where: Base-Base interactions energy: -84.624 where: short stacking energy: -64.889 Base-Backbone interact. energy: -0.265 local terms energy: -121.368540 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -200.913618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.913618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.913618 (E_RNA) where: Base-Base interactions energy: -59.720 where: short stacking energy: -44.317 Base-Backbone interact. energy: -0.509 local terms energy: -140.684694 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -26.903 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -684.653302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.653302 (E_RNA) where: Base-Base interactions energy: -447.324 where: short stacking energy: -176.970 Base-Backbone interact. energy: 0.482 local terms energy: -237.812140 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -693.989046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.989046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.989046 (E_RNA) where: Base-Base interactions energy: -468.121 where: short stacking energy: -201.344 Base-Backbone interact. energy: 0.481 local terms energy: -226.349593 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -627.373768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.373768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.373768 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.494 local terms energy: -222.006752 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -46.607 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -525.572957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.572957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.572957 (E_RNA) where: Base-Base interactions energy: -333.547 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.931 local terms energy: -191.094542 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -532.786168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.786168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.786168 (E_RNA) where: Base-Base interactions energy: -326.682 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.967 local terms energy: -205.137429 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -49.051 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -401.093028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.093028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.093028 (E_RNA) where: Base-Base interactions energy: -237.638 where: short stacking energy: -113.731 Base-Backbone interact. energy: 2.251 local terms energy: -165.706153 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -294.474651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.474651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.474651 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -82.758 Base-Backbone interact. energy: -0.992 local terms energy: -157.688416 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -12.527 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: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -261.542247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.542247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.542247 (E_RNA) where: Base-Base interactions energy: -126.174 where: short stacking energy: -70.098 Base-Backbone interact. energy: -1.255 local terms energy: -134.113612 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -219.818415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.818415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.818415 (E_RNA) where: Base-Base interactions energy: -72.264 where: short stacking energy: -66.006 Base-Backbone interact. energy: -1.943 local terms energy: -145.611590 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -178.967045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.967045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.967045 (E_RNA) where: Base-Base interactions energy: -59.861 where: short stacking energy: -51.471 Base-Backbone interact. energy: -1.334 local terms energy: -117.771914 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -13.060 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: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -717.193472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.193472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.193472 (E_RNA) where: Base-Base interactions energy: -463.076 where: short stacking energy: -211.531 Base-Backbone interact. energy: -1.096 local terms energy: -253.021369 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -63.758 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -657.296975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.296975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.296975 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -174.339 Base-Backbone interact. energy: -0.565 local terms energy: -226.976723 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -51.107 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -626.607343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.607343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.607343 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -187.964 Base-Backbone interact. energy: 0.140 local terms energy: -232.020880 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -532.681265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.681265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.681265 (E_RNA) where: Base-Base interactions energy: -331.304 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.493 local terms energy: -200.884041 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -44.420 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: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -509.046754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.046754 (E_RNA) where: Base-Base interactions energy: -320.218 where: short stacking energy: -152.827 Base-Backbone interact. energy: -3.749 local terms energy: -185.080235 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -36.629 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -389.344429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.344429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.344429 (E_RNA) where: Base-Base interactions energy: -219.513 where: short stacking energy: -117.849 Base-Backbone interact. energy: -1.805 local terms energy: -168.026236 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -18.092 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -276.051525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.051525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.051525 (E_RNA) where: Base-Base interactions energy: -135.035 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.374 local terms energy: -140.642929 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -263.370411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.370411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.370411 (E_RNA) where: Base-Base interactions energy: -104.949 where: short stacking energy: -68.293 Base-Backbone interact. energy: 0.172 local terms energy: -158.593376 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -3.203 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -210.460166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.460166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.460166 (E_RNA) where: Base-Base interactions energy: -75.669 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.381 local terms energy: -134.410855 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: 0.356 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -184.744212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.744212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.744212 (E_RNA) where: Base-Base interactions energy: -52.619 where: short stacking energy: -36.262 Base-Backbone interact. energy: -0.863 local terms energy: -131.261906 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: 5.004 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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -715.858476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.858476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.858476 (E_RNA) where: Base-Base interactions energy: -472.624 where: short stacking energy: -206.816 Base-Backbone interact. energy: -0.848 local terms energy: -242.386474 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -32.277 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: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -631.590898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.590898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.590898 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -175.648 Base-Backbone interact. energy: -3.862 local terms energy: -213.881249 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -44.059 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: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -618.783739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.783739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.783739 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -177.512 Base-Backbone interact. energy: -0.299 local terms energy: -204.900875 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.976 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -507.966468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.966468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.966468 (E_RNA) where: Base-Base interactions energy: -308.516 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.669 local terms energy: -198.781934 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -520.087705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.087705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.087705 (E_RNA) where: Base-Base interactions energy: -322.022 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.319 local terms energy: -197.746297 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -43.460 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -382.137182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.137182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.137182 (E_RNA) where: Base-Base interactions energy: -222.239 where: short stacking energy: -119.559 Base-Backbone interact. energy: -1.512 local terms energy: -158.385741 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -322.372752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.372752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.372752 (E_RNA) where: Base-Base interactions energy: -154.916 where: short stacking energy: -102.423 Base-Backbone interact. energy: -0.433 local terms energy: -167.023930 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -21.454 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -268.954837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.954837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.954837 (E_RNA) where: Base-Base interactions energy: -123.349 where: short stacking energy: -89.137 Base-Backbone interact. energy: 0.967 local terms energy: -146.573259 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -226.848424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.848424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.848424 (E_RNA) where: Base-Base interactions energy: -84.015 where: short stacking energy: -55.156 Base-Backbone interact. energy: 0.781 local terms energy: -143.614250 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: 8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -196.858679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.858679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.858679 (E_RNA) where: Base-Base interactions energy: -59.445 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.405 local terms energy: -137.008308 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: 1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -711.886190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.886190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.886190 (E_RNA) where: Base-Base interactions energy: -468.319 where: short stacking energy: -207.075 Base-Backbone interact. energy: 0.179 local terms energy: -243.746314 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -63.372 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: 78 Temperature: 0.950000 Total energy: -644.138563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.138563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.138563 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -181.204 Base-Backbone interact. energy: -1.083 local terms energy: -218.530964 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -619.906756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.906756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.906756 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -175.224 Base-Backbone interact. energy: 0.471 local terms energy: -210.935073 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -558.237844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.237844 (E_RNA) where: Base-Base interactions energy: -352.580 where: short stacking energy: -152.999 Base-Backbone interact. energy: -1.557 local terms energy: -204.100976 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -518.164691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.164691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.164691 (E_RNA) where: Base-Base interactions energy: -317.837 where: short stacking energy: -154.317 Base-Backbone interact. energy: -1.620 local terms energy: -198.708282 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -374.792487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.792487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.792487 (E_RNA) where: Base-Base interactions energy: -193.469 where: short stacking energy: -112.923 Base-Backbone interact. energy: 0.120 local terms energy: -181.443485 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -314.324116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.324116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.324116 (E_RNA) where: Base-Base interactions energy: -163.604 where: short stacking energy: -82.177 Base-Backbone interact. energy: 3.124 local terms energy: -153.844888 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -10.355 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: 78 Temperature: 1.250000 Total energy: -275.297958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.297958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.297958 (E_RNA) where: Base-Base interactions energy: -118.110 where: short stacking energy: -74.163 Base-Backbone interact. energy: 0.797 local terms energy: -157.984301 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -9.698 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -201.299173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.299173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.299173 (E_RNA) where: Base-Base interactions energy: -71.564 where: short stacking energy: -42.587 Base-Backbone interact. energy: 2.318 local terms energy: -132.053202 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: 14.623 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: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -193.390677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.390677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.390677 (E_RNA) where: Base-Base interactions energy: -86.831 where: short stacking energy: -48.727 Base-Backbone interact. energy: 3.554 local terms energy: -110.112983 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: 6.727 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -707.464149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.464149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.464149 (E_RNA) where: Base-Base interactions energy: -466.695 where: short stacking energy: -215.725 Base-Backbone interact. energy: 0.669 local terms energy: -241.438547 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -67.448 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -623.273674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.273674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.273674 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.855 local terms energy: -201.041958 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.452 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -649.918165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.918165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.918165 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -175.884 Base-Backbone interact. energy: -1.599 local terms energy: -230.557202 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -47.727 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -557.649573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649573 (E_RNA) where: Base-Base interactions energy: -345.885 where: short stacking energy: -165.950 Base-Backbone interact. energy: -1.068 local terms energy: -210.696926 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -29.771 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -491.937511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.937511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.937511 (E_RNA) where: Base-Base interactions energy: -297.364 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.563 local terms energy: -194.010484 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -39.151 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -358.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.377477 (E_RNA) where: Base-Base interactions energy: -177.286 where: short stacking energy: -119.433 Base-Backbone interact. energy: -0.429 local terms energy: -180.662786 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -29.272 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -299.705679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.705679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.705679 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -85.800 Base-Backbone interact. energy: -1.311 local terms energy: -143.585799 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -17.347 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -215.687496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.687496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.687496 (E_RNA) where: Base-Base interactions energy: -85.874 where: short stacking energy: -53.044 Base-Backbone interact. energy: -0.601 local terms energy: -129.213025 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: 3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -253.167052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.167052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.167052 (E_RNA) where: Base-Base interactions energy: -103.313 where: short stacking energy: -69.793 Base-Backbone interact. energy: 1.544 local terms energy: -151.398588 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -33.105 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -195.557225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.557225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.557225 (E_RNA) where: Base-Base interactions energy: -68.743 where: short stacking energy: -42.207 Base-Backbone interact. energy: -1.727 local terms energy: -125.086639 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.203 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -707.192235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.192235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.192235 (E_RNA) where: Base-Base interactions energy: -463.232 where: short stacking energy: -191.009 Base-Backbone interact. energy: -1.975 local terms energy: -241.985539 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -62.227 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -626.885564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.885564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.885564 (E_RNA) where: Base-Base interactions energy: -416.785 where: short stacking energy: -168.718 Base-Backbone interact. energy: -1.002 local terms energy: -209.098279 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -50.478 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -643.622709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.622709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.622709 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -177.166 Base-Backbone interact. energy: -2.146 local terms energy: -215.838997 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -47.817 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: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -554.561068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.561068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.561068 (E_RNA) where: Base-Base interactions energy: -332.127 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.441 local terms energy: -221.993197 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -55.362 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -501.817050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.817050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.817050 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -132.669 Base-Backbone interact. energy: 0.424 local terms energy: -195.049915 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -356.743195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.743195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.743195 (E_RNA) where: Base-Base interactions energy: -201.168 where: short stacking energy: -105.982 Base-Backbone interact. energy: -0.560 local terms energy: -155.015922 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -19.743 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -321.451533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.451533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.451533 (E_RNA) where: Base-Base interactions energy: -157.731 where: short stacking energy: -93.016 Base-Backbone interact. energy: 0.350 local terms energy: -164.070443 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -217.776948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.776948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.776948 (E_RNA) where: Base-Base interactions energy: -72.202 where: short stacking energy: -67.680 Base-Backbone interact. energy: -0.344 local terms energy: -145.230230 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -6.467 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: 80 Temperature: 1.300000 Total energy: -258.640360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.640360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.640360 (E_RNA) where: Base-Base interactions energy: -130.915 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.019 local terms energy: -127.706263 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -2.649 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -185.812181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.812181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.812181 (E_RNA) where: Base-Base interactions energy: -50.678 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.441 local terms energy: -134.693218 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -0.787 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: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -702.752726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.752726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.752726 (E_RNA) where: Base-Base interactions energy: -461.253 where: short stacking energy: -191.467 Base-Backbone interact. energy: -1.505 local terms energy: -239.994371 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -63.506 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -663.431069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.431069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.431069 (E_RNA) where: Base-Base interactions energy: -451.798 where: short stacking energy: -186.145 Base-Backbone interact. energy: 2.577 local terms energy: -214.210388 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -603.836209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.836209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836209 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.804 local terms energy: -218.925981 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -550.991083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.991083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.991083 (E_RNA) where: Base-Base interactions energy: -351.899 where: short stacking energy: -158.732 Base-Backbone interact. energy: 1.233 local terms energy: -200.325238 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.708 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -459.447649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.447649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.447649 (E_RNA) where: Base-Base interactions energy: -282.398 where: short stacking energy: -123.086 Base-Backbone interact. energy: -1.426 local terms energy: -175.624136 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -364.627513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.627513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.627513 (E_RNA) where: Base-Base interactions energy: -194.608 where: short stacking energy: -120.059 Base-Backbone interact. energy: -1.700 local terms energy: -168.319462 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -314.795919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.795919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.795919 (E_RNA) where: Base-Base interactions energy: -166.792 where: short stacking energy: -89.518 Base-Backbone interact. energy: -1.554 local terms energy: -146.449548 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -19.520 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -253.956438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.956438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.956438 (E_RNA) where: Base-Base interactions energy: -101.593 where: short stacking energy: -61.012 Base-Backbone interact. energy: -1.938 local terms energy: -150.424655 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: 1.545 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -196.700355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.700355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.700355 (E_RNA) where: Base-Base interactions energy: -77.996 where: short stacking energy: -65.447 Base-Backbone interact. energy: 0.178 local terms energy: -118.882874 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: 4.190 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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -193.643597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.643597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.643597 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -52.932 Base-Backbone interact. energy: -2.432 local terms energy: -125.016641 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: 1.989 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -714.906856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.906856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.906856 (E_RNA) where: Base-Base interactions energy: -482.138 where: short stacking energy: -194.169 Base-Backbone interact. energy: -1.623 local terms energy: -231.146361 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -63.118 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -630.736584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.736584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.736584 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -182.294 Base-Backbone interact. energy: -0.416 local terms energy: -210.879678 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -50.011 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -623.389182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.389182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.389182 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.588 local terms energy: -222.046156 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -553.751408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751408 (E_RNA) where: Base-Base interactions energy: -346.623 where: short stacking energy: -158.391 Base-Backbone interact. energy: -1.019 local terms energy: -206.109469 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -474.661891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.661891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.661891 (E_RNA) where: Base-Base interactions energy: -292.368 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.655 local terms energy: -181.639501 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -367.976191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.976191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.976191 (E_RNA) where: Base-Base interactions energy: -197.003 where: short stacking energy: -124.102 Base-Backbone interact. energy: 1.281 local terms energy: -172.254890 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -267.591234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.591234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.591234 (E_RNA) where: Base-Base interactions energy: -114.095 where: short stacking energy: -78.451 Base-Backbone interact. energy: 0.710 local terms energy: -154.206534 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -224.271044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.271044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.271044 (E_RNA) where: Base-Base interactions energy: -82.953 where: short stacking energy: -56.523 Base-Backbone interact. energy: 1.487 local terms energy: -142.805566 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: 1.609 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: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -215.662349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.662349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.662349 (E_RNA) where: Base-Base interactions energy: -62.041 where: short stacking energy: -59.922 Base-Backbone interact. energy: -0.386 local terms energy: -153.234908 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -1.247 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: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -185.319421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.319421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.319421 (E_RNA) where: Base-Base interactions energy: -54.458 where: short stacking energy: -52.137 Base-Backbone interact. energy: -0.101 local terms energy: -130.760652 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: 2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -717.177107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.177107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.177107 (E_RNA) where: Base-Base interactions energy: -478.243 where: short stacking energy: -204.811 Base-Backbone interact. energy: -1.190 local terms energy: -237.744483 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -68.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -638.963888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.963888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.963888 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -181.273 Base-Backbone interact. energy: -0.769 local terms energy: -212.542043 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -629.419427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.419427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.419427 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -167.578 Base-Backbone interact. energy: -2.046 local terms energy: -216.532392 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -542.877798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.877798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.877798 (E_RNA) where: Base-Base interactions energy: -346.359 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.723 local terms energy: -195.795572 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -46.379 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -477.206574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.206574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.206574 (E_RNA) where: Base-Base interactions energy: -287.040 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.561 local terms energy: -189.605874 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -41.356 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: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -365.151254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.151254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.151254 (E_RNA) where: Base-Base interactions energy: -209.912 where: short stacking energy: -120.720 Base-Backbone interact. energy: -0.660 local terms energy: -154.578767 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -281.443712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.443712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.443712 (E_RNA) where: Base-Base interactions energy: -141.901 where: short stacking energy: -85.717 Base-Backbone interact. energy: 3.190 local terms energy: -142.732853 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -12.764 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -209.517605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.517605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.517605 (E_RNA) where: Base-Base interactions energy: -79.235 where: short stacking energy: -43.426 Base-Backbone interact. energy: 2.825 local terms energy: -133.107703 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 14.343 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: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -190.764708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.764708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.764708 (E_RNA) where: Base-Base interactions energy: -73.296 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.490 local terms energy: -116.978622 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: 3.074 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -180.445610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.445610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.445610 (E_RNA) where: Base-Base interactions energy: -60.902 where: short stacking energy: -39.063 Base-Backbone interact. energy: 0.026 local terms energy: -119.569940 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: 10.533 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -724.095326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.095326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.095326 (E_RNA) where: Base-Base interactions energy: -480.075 where: short stacking energy: -204.664 Base-Backbone interact. energy: -1.001 local terms energy: -243.019532 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -651.534760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.534760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.534760 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -184.682 Base-Backbone interact. energy: -0.945 local terms energy: -219.413518 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -27.033 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: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -556.873179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.873179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.873179 (E_RNA) where: Base-Base interactions energy: -370.984 where: short stacking energy: -157.803 Base-Backbone interact. energy: 1.228 local terms energy: -187.117140 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -41.112 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: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -594.113634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.113634 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.880 local terms energy: -192.053089 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -45.399 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -493.254207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254207 (E_RNA) where: Base-Base interactions energy: -301.161 where: short stacking energy: -140.655 Base-Backbone interact. energy: -2.127 local terms energy: -189.966735 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -357.661130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.661130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.661130 (E_RNA) where: Base-Base interactions energy: -197.895 where: short stacking energy: -117.339 Base-Backbone interact. energy: -1.066 local terms energy: -158.700322 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -14.976 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -244.450068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.450068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.450068 (E_RNA) where: Base-Base interactions energy: -105.590 where: short stacking energy: -76.003 Base-Backbone interact. energy: 1.106 local terms energy: -139.966193 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -214.642204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.642204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.642204 (E_RNA) where: Base-Base interactions energy: -79.542 where: short stacking energy: -44.867 Base-Backbone interact. energy: -0.630 local terms energy: -134.470990 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: 9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -191.818707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.818707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.818707 (E_RNA) where: Base-Base interactions energy: -63.635 where: short stacking energy: -52.756 Base-Backbone interact. energy: -1.425 local terms energy: -126.758860 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: 7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -187.079788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.079788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.079788 (E_RNA) where: Base-Base interactions energy: -61.547 where: short stacking energy: -52.513 Base-Backbone interact. energy: 2.893 local terms energy: -128.425671 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: 5.991 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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -717.667041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.667041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.667041 (E_RNA) where: Base-Base interactions energy: -479.677 where: short stacking energy: -191.810 Base-Backbone interact. energy: -1.701 local terms energy: -236.289852 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -632.213120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.213120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.213120 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -171.806 Base-Backbone interact. energy: -1.099 local terms energy: -222.606726 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -56.345 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -569.761737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761737 (E_RNA) where: Base-Base interactions energy: -360.891 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.223 local terms energy: -208.648568 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -45.291 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: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -579.395024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395024 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -176.516 Base-Backbone interact. energy: -2.172 local terms energy: -190.348121 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -478.677236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.677236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.677236 (E_RNA) where: Base-Base interactions energy: -286.658 where: short stacking energy: -123.473 Base-Backbone interact. energy: 0.444 local terms energy: -192.463140 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -27.829 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -374.335819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.335819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.335819 (E_RNA) where: Base-Base interactions energy: -210.210 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.463 local terms energy: -163.662844 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -219.805436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.805436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.805436 (E_RNA) where: Base-Base interactions energy: -73.876 where: short stacking energy: -52.180 Base-Backbone interact. energy: 0.535 local terms energy: -146.464054 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -28.142 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: 85 Temperature: 1.250000 Total energy: -232.308220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.308220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.308220 (E_RNA) where: Base-Base interactions energy: -93.547 where: short stacking energy: -68.815 Base-Backbone interact. energy: -0.236 local terms energy: -138.525303 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -7.281 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: 85 Temperature: 1.300000 Total energy: -225.731171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.731171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.731171 (E_RNA) where: Base-Base interactions energy: -108.303 where: short stacking energy: -61.027 Base-Backbone interact. energy: 3.781 local terms energy: -121.209337 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: 0.269 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -221.563791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.563791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.563791 (E_RNA) where: Base-Base interactions energy: -96.102 where: short stacking energy: -55.896 Base-Backbone interact. energy: -0.637 local terms energy: -124.825138 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -0.551 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: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -717.173124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.173124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.173124 (E_RNA) where: Base-Base interactions energy: -477.766 where: short stacking energy: -198.667 Base-Backbone interact. energy: -1.405 local terms energy: -238.002527 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -29.221 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -633.232113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.232113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.232113 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -174.779 Base-Backbone interact. energy: -0.246 local terms energy: -217.876636 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -591.550175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.550175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550175 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -168.726 Base-Backbone interact. energy: -3.797 local terms energy: -213.634604 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -51.706 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -613.686679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.686679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.686679 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -159.829 Base-Backbone interact. energy: -1.998 local terms energy: -208.655762 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -55.118 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: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -477.346196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.346196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.346196 (E_RNA) where: Base-Base interactions energy: -310.807 where: short stacking energy: -129.403 Base-Backbone interact. energy: -0.219 local terms energy: -166.320533 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -450.534337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.534337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.534337 (E_RNA) where: Base-Base interactions energy: -274.132 where: short stacking energy: -148.983 Base-Backbone interact. energy: 1.880 local terms energy: -178.281992 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -38.586 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: 86 Temperature: 1.200000 Total energy: -250.237923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.237923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.237923 (E_RNA) where: Base-Base interactions energy: -105.156 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.891 local terms energy: -144.190816 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: 0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -218.190547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.190547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.190547 (E_RNA) where: Base-Base interactions energy: -90.144 where: short stacking energy: -53.294 Base-Backbone interact. energy: 0.263 local terms energy: -128.309552 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: 4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -272.619385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.619385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.619385 (E_RNA) where: Base-Base interactions energy: -144.203 where: short stacking energy: -83.489 Base-Backbone interact. energy: -1.703 local terms energy: -126.713165 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -181.657413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.657413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.657413 (E_RNA) where: Base-Base interactions energy: -67.820 where: short stacking energy: -66.013 Base-Backbone interact. energy: -1.877 local terms energy: -111.959920 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.963 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -725.885772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.885772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.885772 (E_RNA) where: Base-Base interactions energy: -479.387 where: short stacking energy: -204.736 Base-Backbone interact. energy: 6.234 local terms energy: -252.732891 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -34.961 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -631.670293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.670293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.670293 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -173.717 Base-Backbone interact. energy: -1.135 local terms energy: -220.509544 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -48.976 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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -608.327924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.327924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327924 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.774 local terms energy: -228.951084 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -591.382809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382809 (E_RNA) where: Base-Base interactions energy: -388.686 where: short stacking energy: -171.036 Base-Backbone interact. energy: -1.077 local terms energy: -201.619275 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -23.983 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: 87 Temperature: 1.100000 Total energy: -507.030784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.030784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.030784 (E_RNA) where: Base-Base interactions energy: -307.743 where: short stacking energy: -139.829 Base-Backbone interact. energy: -2.472 local terms energy: -196.815174 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -39.283 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: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -464.787874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.787874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787874 (E_RNA) where: Base-Base interactions energy: -265.721 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.677 local terms energy: -198.389676 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -36.957 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -257.744108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.744108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.744108 (E_RNA) where: Base-Base interactions energy: -106.578 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.441 local terms energy: -150.724552 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -259.644957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.644957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.644957 (E_RNA) where: Base-Base interactions energy: -120.433 where: short stacking energy: -78.361 Base-Backbone interact. energy: 0.314 local terms energy: -139.525734 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -14.026 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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -203.778683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.778683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.778683 (E_RNA) where: Base-Base interactions energy: -62.984 where: short stacking energy: -49.889 Base-Backbone interact. energy: 2.188 local terms energy: -142.982095 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: 0.224 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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -192.573765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.573765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.573765 (E_RNA) where: Base-Base interactions energy: -61.104 where: short stacking energy: -33.059 Base-Backbone interact. energy: -0.195 local terms energy: -131.274276 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: 11.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -715.931492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.931492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.931492 (E_RNA) where: Base-Base interactions energy: -472.606 where: short stacking energy: -214.398 Base-Backbone interact. energy: -1.081 local terms energy: -242.244505 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -69.136 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -664.447902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.447902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.447902 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -187.755 Base-Backbone interact. energy: -0.317 local terms energy: -217.868410 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -54.652 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -617.822378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.822378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.822378 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -161.783 Base-Backbone interact. energy: 0.679 local terms energy: -204.518306 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -567.092475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.092475 (E_RNA) where: Base-Base interactions energy: -370.198 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.857 local terms energy: -196.037726 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.164 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -442.184446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.184446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.184446 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -136.441 Base-Backbone interact. energy: -1.180 local terms energy: -191.296016 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -39.739 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: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -482.941663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.941663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.941663 (E_RNA) where: Base-Base interactions energy: -307.474 where: short stacking energy: -122.705 Base-Backbone interact. energy: -0.825 local terms energy: -174.643417 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -34.446 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: 88 Temperature: 1.200000 Total energy: -256.716917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.716917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.716917 (E_RNA) where: Base-Base interactions energy: -100.869 where: short stacking energy: -83.342 Base-Backbone interact. energy: -1.122 local terms energy: -154.726769 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -209.686083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.686083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.686083 (E_RNA) where: Base-Base interactions energy: -75.681 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.244 local terms energy: -133.760835 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: 9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -290.130580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.130580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.130580 (E_RNA) where: Base-Base interactions energy: -131.024 where: short stacking energy: -83.020 Base-Backbone interact. energy: -1.423 local terms energy: -157.684334 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -199.199844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.199844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.199844 (E_RNA) where: Base-Base interactions energy: -79.544 where: short stacking energy: -37.399 Base-Backbone interact. energy: 2.317 local terms energy: -121.972396 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: 8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -695.850449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.850449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.850449 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -199.702 Base-Backbone interact. energy: -1.592 local terms energy: -248.262161 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -665.882308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.882308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.882308 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -175.370 Base-Backbone interact. energy: -2.127 local terms energy: -225.356303 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -51.304 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -604.109099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.109099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109099 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -174.315 Base-Backbone interact. energy: -1.939 local terms energy: -196.058189 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.695 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -577.364237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.364237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364237 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -171.873 Base-Backbone interact. energy: -1.360 local terms energy: -206.720015 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -429.279828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.279828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.279828 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -135.642 Base-Backbone interact. energy: -0.295 local terms energy: -168.364821 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -31.083 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -484.800428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.800428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.800428 (E_RNA) where: Base-Base interactions energy: -304.670 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.926 local terms energy: -179.205238 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -32.561 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -255.459031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.459031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.459031 (E_RNA) where: Base-Base interactions energy: -109.672 where: short stacking energy: -80.784 Base-Backbone interact. energy: 0.118 local terms energy: -145.904682 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.576 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: 89 Temperature: 1.250000 Total energy: -286.799445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.799445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.799445 (E_RNA) where: Base-Base interactions energy: -132.123 where: short stacking energy: -84.311 Base-Backbone interact. energy: 0.876 local terms energy: -155.552306 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -5.640 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -210.756208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.756208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.756208 (E_RNA) where: Base-Base interactions energy: -78.913 where: short stacking energy: -51.169 Base-Backbone interact. energy: -0.485 local terms energy: -131.357869 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -7.789 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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -211.701261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.701261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.701261 (E_RNA) where: Base-Base interactions energy: -87.640 where: short stacking energy: -57.023 Base-Backbone interact. energy: 1.792 local terms energy: -125.853011 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -726.678674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.678674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.678674 (E_RNA) where: Base-Base interactions energy: -478.985 where: short stacking energy: -212.743 Base-Backbone interact. energy: -0.885 local terms energy: -246.807957 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -67.723 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: 90 Temperature: 0.950000 Total energy: -637.638659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.638659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.638659 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.766 local terms energy: -213.418144 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -618.320644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.320644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.320644 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.077 local terms energy: -206.551681 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -553.279037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.279037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.279037 (E_RNA) where: Base-Base interactions energy: -349.140 where: short stacking energy: -155.384 Base-Backbone interact. energy: -1.080 local terms energy: -203.059347 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -43.547 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -481.585186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.585186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.585186 (E_RNA) where: Base-Base interactions energy: -283.041 where: short stacking energy: -132.616 Base-Backbone interact. energy: -0.990 local terms energy: -197.554485 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -38.447 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -428.367703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.367703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.367703 (E_RNA) where: Base-Base interactions energy: -242.762 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.158 local terms energy: -185.447792 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -35.951 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -339.365353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.365353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.365353 (E_RNA) where: Base-Base interactions energy: -179.377 where: short stacking energy: -115.837 Base-Backbone interact. energy: 0.145 local terms energy: -160.133916 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -268.008226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.008226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.008226 (E_RNA) where: Base-Base interactions energy: -133.425 where: short stacking energy: -75.413 Base-Backbone interact. energy: 0.966 local terms energy: -135.549840 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -218.435732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.435732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.435732 (E_RNA) where: Base-Base interactions energy: -76.704 where: short stacking energy: -60.318 Base-Backbone interact. energy: 0.217 local terms energy: -141.948556 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -184.339562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.339562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.339562 (E_RNA) where: Base-Base interactions energy: -66.076 where: short stacking energy: -58.480 Base-Backbone interact. energy: 1.869 local terms energy: -120.132831 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: 5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -703.324889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.324889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.324889 (E_RNA) where: Base-Base interactions energy: -472.739 where: short stacking energy: -197.259 Base-Backbone interact. energy: -0.634 local terms energy: -229.951639 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -66.275 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -657.819764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.819764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.819764 (E_RNA) where: Base-Base interactions energy: -438.602 where: short stacking energy: -187.844 Base-Backbone interact. energy: -1.043 local terms energy: -218.174577 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -54.701 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: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -617.880010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.880010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.880010 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.458 local terms energy: -203.873507 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -580.690765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.690765 (E_RNA) where: Base-Base interactions energy: -380.158 where: short stacking energy: -181.254 Base-Backbone interact. energy: -1.065 local terms energy: -199.467950 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -445.444973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.444973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.444973 (E_RNA) where: Base-Base interactions energy: -268.894 where: short stacking energy: -112.480 Base-Backbone interact. energy: -1.633 local terms energy: -174.918249 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -25.417 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -424.244158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.244158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.244158 (E_RNA) where: Base-Base interactions energy: -242.043 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.989 local terms energy: -181.213022 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -40.594 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: 91 Temperature: 1.200000 Total energy: -299.832835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.832835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.832835 (E_RNA) where: Base-Base interactions energy: -148.012 where: short stacking energy: -75.793 Base-Backbone interact. energy: -0.235 local terms energy: -151.586414 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -7.242 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -276.407994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.407994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.407994 (E_RNA) where: Base-Base interactions energy: -121.862 where: short stacking energy: -66.850 Base-Backbone interact. energy: -1.508 local terms energy: -153.038475 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -6.256 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -202.846309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.846309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.846309 (E_RNA) where: Base-Base interactions energy: -74.884 where: short stacking energy: -56.112 Base-Backbone interact. energy: -1.510 local terms energy: -126.453109 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -200.876602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.876602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.876602 (E_RNA) where: Base-Base interactions energy: -65.366 where: short stacking energy: -47.596 Base-Backbone interact. energy: 0.714 local terms energy: -136.224575 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: 6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -707.713125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.713125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.713125 (E_RNA) where: Base-Base interactions energy: -463.697 where: short stacking energy: -193.475 Base-Backbone interact. energy: -2.152 local terms energy: -241.863758 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -60.724 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -637.417856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.417856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.417856 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -183.991 Base-Backbone interact. energy: -1.801 local terms energy: -222.218306 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -49.658 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: 92 Temperature: 1.000000 Total energy: -653.999403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.999403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.999403 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -180.629 Base-Backbone interact. energy: -0.312 local terms energy: -222.599395 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -51.259 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: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -548.673416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.673416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.673416 (E_RNA) where: Base-Base interactions energy: -329.065 where: short stacking energy: -151.474 Base-Backbone interact. energy: -2.601 local terms energy: -217.007806 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -462.964931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.964931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.964931 (E_RNA) where: Base-Base interactions energy: -283.037 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.707 local terms energy: -179.220950 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -32.492 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -333.567946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.567946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.567946 (E_RNA) where: Base-Base interactions energy: -183.013 where: short stacking energy: -102.065 Base-Backbone interact. energy: 2.045 local terms energy: -152.600016 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -314.724134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.724134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.724134 (E_RNA) where: Base-Base interactions energy: -165.488 where: short stacking energy: -87.193 Base-Backbone interact. energy: -1.925 local terms energy: -147.310659 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -262.750804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.750804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.750804 (E_RNA) where: Base-Base interactions energy: -120.154 where: short stacking energy: -65.409 Base-Backbone interact. energy: -1.554 local terms energy: -141.042608 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -29.275 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -201.967946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.967946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.967946 (E_RNA) where: Base-Base interactions energy: -53.885 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.003 local terms energy: -148.079931 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -5.350 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -179.193279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.193279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.193279 (E_RNA) where: Base-Base interactions energy: -74.317 where: short stacking energy: -58.809 Base-Backbone interact. energy: 0.479 local terms energy: -105.355747 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: 7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -698.523471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.523471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.523471 (E_RNA) where: Base-Base interactions energy: -460.396 where: short stacking energy: -185.296 Base-Backbone interact. energy: 2.528 local terms energy: -240.656045 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -58.896 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: 93 Temperature: 0.950000 Total energy: -636.308308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.308308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.308308 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -186.120 Base-Backbone interact. energy: -0.562 local terms energy: -204.713949 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -47.607 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -620.587464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.587464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.587464 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -168.143 Base-Backbone interact. energy: -1.520 local terms energy: -207.179592 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -558.076709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.076709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076709 (E_RNA) where: Base-Base interactions energy: -347.959 where: short stacking energy: -163.609 Base-Backbone interact. energy: 0.751 local terms energy: -210.868716 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -40.156 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: 93 Temperature: 1.100000 Total energy: -428.086520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.086520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.086520 (E_RNA) where: Base-Base interactions energy: -251.793 where: short stacking energy: -121.083 Base-Backbone interact. energy: 0.546 local terms energy: -176.840360 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -19.530 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -347.988725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.988725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988725 (E_RNA) where: Base-Base interactions energy: -181.882 where: short stacking energy: -90.938 Base-Backbone interact. energy: 1.491 local terms energy: -167.597884 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -306.484466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.484466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.484466 (E_RNA) where: Base-Base interactions energy: -167.812 where: short stacking energy: -84.113 Base-Backbone interact. energy: -1.130 local terms energy: -137.542268 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -10.804 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -270.892977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.892977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.892977 (E_RNA) where: Base-Base interactions energy: -151.137 where: short stacking energy: -81.437 Base-Backbone interact. energy: -1.084 local terms energy: -118.671342 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -0.498 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -210.243074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.243074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.243074 (E_RNA) where: Base-Base interactions energy: -88.453 where: short stacking energy: -71.635 Base-Backbone interact. energy: -0.380 local terms energy: -121.410738 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: 5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -191.046673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.046673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.046673 (E_RNA) where: Base-Base interactions energy: -60.468 where: short stacking energy: -41.084 Base-Backbone interact. energy: 3.865 local terms energy: -134.443417 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -17.535 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -710.982785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.982785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.982785 (E_RNA) where: Base-Base interactions energy: -468.290 where: short stacking energy: -208.682 Base-Backbone interact. energy: 1.492 local terms energy: -244.185010 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -65.679 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: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -642.732924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.732924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.732924 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -169.142 Base-Backbone interact. energy: -2.928 local terms energy: -226.412640 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -599.885376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885376 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -163.972 Base-Backbone interact. energy: -1.252 local terms energy: -213.765452 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -48.359 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -563.534418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.534418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.534418 (E_RNA) where: Base-Base interactions energy: -357.607 where: short stacking energy: -166.549 Base-Backbone interact. energy: -4.750 local terms energy: -201.178043 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -46.393 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -356.711232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.711232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.711232 (E_RNA) where: Base-Base interactions energy: -174.909 where: short stacking energy: -86.827 Base-Backbone interact. energy: -2.667 local terms energy: -179.135720 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -19.472 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -446.312234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.312234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.312234 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -125.390 Base-Backbone interact. energy: 1.595 local terms energy: -186.052755 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -28.083 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: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -271.817556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.817556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.817556 (E_RNA) where: Base-Base interactions energy: -117.892 where: short stacking energy: -79.529 Base-Backbone interact. energy: -1.692 local terms energy: -152.233704 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -268.206485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.206485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.206485 (E_RNA) where: Base-Base interactions energy: -133.900 where: short stacking energy: -79.173 Base-Backbone interact. energy: 3.088 local terms energy: -137.394356 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -198.286712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.286712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.286712 (E_RNA) where: Base-Base interactions energy: -70.360 where: short stacking energy: -54.988 Base-Backbone interact. energy: 1.026 local terms energy: -128.952139 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: 9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -194.644760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.644760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.644760 (E_RNA) where: Base-Base interactions energy: -74.201 where: short stacking energy: -57.487 Base-Backbone interact. energy: -0.622 local terms energy: -119.821525 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: 4.462 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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -727.002026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.002026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.002026 (E_RNA) where: Base-Base interactions energy: -469.360 where: short stacking energy: -208.796 Base-Backbone interact. energy: -0.565 local terms energy: -257.077733 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -659.455552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.455552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.455552 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -183.553 Base-Backbone interact. energy: -1.249 local terms energy: -229.534055 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -53.475 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -600.378791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.378791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.378791 (E_RNA) where: Base-Base interactions energy: -381.436 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.146 local terms energy: -218.796922 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -46.081 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -572.694280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694280 (E_RNA) where: Base-Base interactions energy: -369.477 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.674 local terms energy: -202.543468 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -42.092 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -370.373245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.373245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.373245 (E_RNA) where: Base-Base interactions energy: -198.705 where: short stacking energy: -102.854 Base-Backbone interact. energy: 0.221 local terms energy: -171.889728 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -18.165 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -448.457782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.457782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.457782 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.859 local terms energy: -187.980226 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -314.729711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.729711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.729711 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.453 local terms energy: -161.756537 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -14.760 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -211.845534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.845534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.845534 (E_RNA) where: Base-Base interactions energy: -64.693 where: short stacking energy: -58.173 Base-Backbone interact. energy: -0.979 local terms energy: -146.173682 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -1.391 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -228.818142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.818142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.818142 (E_RNA) where: Base-Base interactions energy: -84.133 where: short stacking energy: -66.229 Base-Backbone interact. energy: 2.778 local terms energy: -147.463477 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -186.517454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.517454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.517454 (E_RNA) where: Base-Base interactions energy: -55.852 where: short stacking energy: -43.663 Base-Backbone interact. energy: -0.505 local terms energy: -130.161006 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: 4.308 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -714.480166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.480166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.480166 (E_RNA) where: Base-Base interactions energy: -480.651 where: short stacking energy: -203.404 Base-Backbone interact. energy: -0.074 local terms energy: -233.755874 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -64.758 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: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -680.828206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.828206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.828206 (E_RNA) where: Base-Base interactions energy: -457.638 where: short stacking energy: -175.245 Base-Backbone interact. energy: -2.120 local terms energy: -221.070536 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -49.734 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -579.737109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737109 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.721 local terms energy: -200.644721 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -50.159 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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -572.327706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.327706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327706 (E_RNA) where: Base-Base interactions energy: -356.963 where: short stacking energy: -163.214 Base-Backbone interact. energy: -1.769 local terms energy: -213.595885 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -46.112 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -445.604499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.604499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.604499 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -120.346 Base-Backbone interact. energy: -1.882 local terms energy: -179.624705 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -383.128330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.128330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.128330 (E_RNA) where: Base-Base interactions energy: -202.609 where: short stacking energy: -108.622 Base-Backbone interact. energy: -2.018 local terms energy: -178.500544 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -28.190 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -220.546684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.546684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.546684 (E_RNA) where: Base-Base interactions energy: -87.350 where: short stacking energy: -41.646 Base-Backbone interact. energy: 1.307 local terms energy: -134.503541 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.050 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -242.208888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.208888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.208888 (E_RNA) where: Base-Base interactions energy: -96.695 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.540 local terms energy: -144.973829 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -238.073696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.073696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.073696 (E_RNA) where: Base-Base interactions energy: -109.140 where: short stacking energy: -63.569 Base-Backbone interact. energy: -0.432 local terms energy: -128.501403 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -28.280 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -182.031171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.031171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.031171 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -43.032 Base-Backbone interact. energy: -0.741 local terms energy: -134.035860 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: 7.205 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -726.710494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.710494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.710494 (E_RNA) where: Base-Base interactions energy: -490.551 where: short stacking energy: -211.430 Base-Backbone interact. energy: -1.155 local terms energy: -235.004582 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -669.183126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.183126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.183126 (E_RNA) where: Base-Base interactions energy: -444.258 where: short stacking energy: -175.541 Base-Backbone interact. energy: -3.342 local terms energy: -221.583194 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -49.369 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: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -571.958879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.958879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.958879 (E_RNA) where: Base-Base interactions energy: -360.600 where: short stacking energy: -161.222 Base-Backbone interact. energy: -1.520 local terms energy: -209.839091 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -551.207868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.207868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.207868 (E_RNA) where: Base-Base interactions energy: -339.879 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.553 local terms energy: -210.776515 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -450.375708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.375708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.375708 (E_RNA) where: Base-Base interactions energy: -279.667 where: short stacking energy: -129.989 Base-Backbone interact. energy: -1.439 local terms energy: -169.270403 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -326.512441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.512441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.512441 (E_RNA) where: Base-Base interactions energy: -162.186 where: short stacking energy: -95.178 Base-Backbone interact. energy: -0.495 local terms energy: -163.830876 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -233.702902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.702902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.702902 (E_RNA) where: Base-Base interactions energy: -77.612 where: short stacking energy: -71.199 Base-Backbone interact. energy: -1.067 local terms energy: -155.024192 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -280.031082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.031082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.031082 (E_RNA) where: Base-Base interactions energy: -130.583 where: short stacking energy: -71.257 Base-Backbone interact. energy: 0.106 local terms energy: -149.554243 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: 0.394 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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -205.877803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.877803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.877803 (E_RNA) where: Base-Base interactions energy: -74.320 where: short stacking energy: -60.139 Base-Backbone interact. energy: -0.399 local terms energy: -131.159100 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -182.401343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.401343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.401343 (E_RNA) where: Base-Base interactions energy: -49.147 where: short stacking energy: -46.236 Base-Backbone interact. energy: -1.184 local terms energy: -132.070383 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -20.773 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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -717.382586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.382586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.382586 (E_RNA) where: Base-Base interactions energy: -472.966 where: short stacking energy: -201.672 Base-Backbone interact. energy: -1.285 local terms energy: -243.132245 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -637.293717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.293717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.293717 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -156.255 Base-Backbone interact. energy: -1.976 local terms energy: -216.100390 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -607.581740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.581740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.581740 (E_RNA) where: Base-Base interactions energy: -382.327 where: short stacking energy: -174.494 Base-Backbone interact. energy: 0.582 local terms energy: -225.836430 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -581.275296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275296 (E_RNA) where: Base-Base interactions energy: -373.502 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.101 local terms energy: -207.672584 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -29.753 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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -466.386522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.386522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.386522 (E_RNA) where: Base-Base interactions energy: -303.020 where: short stacking energy: -135.727 Base-Backbone interact. energy: -1.265 local terms energy: -162.101302 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -28.683 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -384.662345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.662345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.662345 (E_RNA) where: Base-Base interactions energy: -210.447 where: short stacking energy: -117.238 Base-Backbone interact. energy: -1.678 local terms energy: -172.537167 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -23.104 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -288.780121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.780121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.780121 (E_RNA) where: Base-Base interactions energy: -136.199 where: short stacking energy: -74.579 Base-Backbone interact. energy: -2.058 local terms energy: -150.523384 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -16.217 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -239.978627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.978627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.978627 (E_RNA) where: Base-Base interactions energy: -104.786 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.404 local terms energy: -134.788654 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -20.663 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: 98 Temperature: 1.300000 Total energy: -199.536220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.536220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.536220 (E_RNA) where: Base-Base interactions energy: -62.302 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.618 local terms energy: -136.616912 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -6.073 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: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -229.836096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.836096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.836096 (E_RNA) where: Base-Base interactions energy: -101.958 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.934 local terms energy: -126.943458 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: 4.463 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -705.785905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.785905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.785905 (E_RNA) where: Base-Base interactions energy: -472.871 where: short stacking energy: -203.086 Base-Backbone interact. energy: -0.646 local terms energy: -232.269139 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -601.675308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.675308 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.543 local terms energy: -208.328159 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -43.821 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -603.360934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.360934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.360934 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -169.443 Base-Backbone interact. energy: 0.384 local terms energy: -206.928615 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -559.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836355 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.166 local terms energy: -183.340756 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -508.052357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.052357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052357 (E_RNA) where: Base-Base interactions energy: -316.635 where: short stacking energy: -150.459 Base-Backbone interact. energy: -1.318 local terms energy: -190.098774 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -405.166156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.166156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166156 (E_RNA) where: Base-Base interactions energy: -238.503 where: short stacking energy: -115.176 Base-Backbone interact. energy: 3.969 local terms energy: -170.631815 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -26.785 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -294.703826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.703826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.703826 (E_RNA) where: Base-Base interactions energy: -134.500 where: short stacking energy: -85.062 Base-Backbone interact. energy: 0.137 local terms energy: -160.341363 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -10.974 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -238.561742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.561742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.561742 (E_RNA) where: Base-Base interactions energy: -98.741 where: short stacking energy: -60.117 Base-Backbone interact. energy: -0.419 local terms energy: -139.401913 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -244.053517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.053517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.053517 (E_RNA) where: Base-Base interactions energy: -106.274 where: short stacking energy: -46.702 Base-Backbone interact. energy: -1.145 local terms energy: -136.635223 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: 7.418 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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -243.889632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.889632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.889632 (E_RNA) where: Base-Base interactions energy: -104.604 where: short stacking energy: -55.017 Base-Backbone interact. energy: 1.461 local terms energy: -140.746425 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: 0.663 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -715.422434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.422434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.422434 (E_RNA) where: Base-Base interactions energy: -485.405 where: short stacking energy: -216.290 Base-Backbone interact. energy: -0.742 local terms energy: -229.275872 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -609.962043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962043 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -181.660 Base-Backbone interact. energy: -0.309 local terms energy: -227.771132 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -595.493215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.493215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493215 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -174.331 Base-Backbone interact. energy: 0.328 local terms energy: -197.084949 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -45.930 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -567.991543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991543 (E_RNA) where: Base-Base interactions energy: -367.060 where: short stacking energy: -155.838 Base-Backbone interact. energy: -2.002 local terms energy: -198.929944 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -453.910534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.910534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.910534 (E_RNA) where: Base-Base interactions energy: -268.345 where: short stacking energy: -128.424 Base-Backbone interact. energy: -1.292 local terms energy: -184.273335 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -37.134 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -484.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.792869 (E_RNA) where: Base-Base interactions energy: -297.378 where: short stacking energy: -133.217 Base-Backbone interact. energy: 3.641 local terms energy: -191.055298 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -40.920 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -272.904403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.904403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.904403 (E_RNA) where: Base-Base interactions energy: -122.454 where: short stacking energy: -71.064 Base-Backbone interact. energy: -1.661 local terms energy: -148.789099 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -4.407 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: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -234.200913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.200913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.200913 (E_RNA) where: Base-Base interactions energy: -89.343 where: short stacking energy: -46.578 Base-Backbone interact. energy: -0.997 local terms energy: -143.861084 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: 4.868 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: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -236.661759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.661759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.661759 (E_RNA) where: Base-Base interactions energy: -114.223 where: short stacking energy: -50.692 Base-Backbone interact. energy: 1.122 local terms energy: -123.560341 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: 9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -183.381342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.381342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.381342 (E_RNA) where: Base-Base interactions energy: -65.307 where: short stacking energy: -41.368 Base-Backbone interact. energy: 2.767 local terms energy: -120.841136 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: 6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -713.359490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.359490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.359490 (E_RNA) where: Base-Base interactions energy: -479.057 where: short stacking energy: -201.628 Base-Backbone interact. energy: -0.243 local terms energy: -234.059949 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -60.446 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -595.172667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172667 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.780 local terms energy: -219.299251 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -27.420 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -575.814464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.814464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.814464 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -161.883 Base-Backbone interact. energy: -1.629 local terms energy: -206.747402 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -566.521934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.521934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521934 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -169.479 Base-Backbone interact. energy: -1.353 local terms energy: -201.957210 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -460.705353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.705353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.705353 (E_RNA) where: Base-Base interactions energy: -276.230 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.377 local terms energy: -184.098091 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -24.876 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -384.174586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.174586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.174586 (E_RNA) where: Base-Base interactions energy: -207.139 where: short stacking energy: -100.633 Base-Backbone interact. energy: -2.273 local terms energy: -174.762490 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -20.448 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -303.000947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.000947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.000947 (E_RNA) where: Base-Base interactions energy: -148.309 where: short stacking energy: -92.593 Base-Backbone interact. energy: -0.478 local terms energy: -154.214516 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -10.720 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: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -235.065088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.065088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.065088 (E_RNA) where: Base-Base interactions energy: -95.558 where: short stacking energy: -57.955 Base-Backbone interact. energy: 2.867 local terms energy: -142.373438 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: 2.178 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -224.393560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.393560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.393560 (E_RNA) where: Base-Base interactions energy: -86.526 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.769 local terms energy: -137.098641 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: 3.282 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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -224.598099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.598099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.598099 (E_RNA) where: Base-Base interactions energy: -108.325 where: short stacking energy: -59.305 Base-Backbone interact. energy: -1.213 local terms energy: -115.059297 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: 5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -711.204949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.204949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.204949 (E_RNA) where: Base-Base interactions energy: -477.383 where: short stacking energy: -215.338 Base-Backbone interact. energy: -1.017 local terms energy: -232.805095 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -613.285773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.285773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.285773 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -174.234 Base-Backbone interact. energy: 0.200 local terms energy: -220.605546 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -50.082 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: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -589.678597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.678597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678597 (E_RNA) where: Base-Base interactions energy: -383.186 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.611 local terms energy: -205.881111 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -41.541 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -558.045539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.045539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.045539 (E_RNA) where: Base-Base interactions energy: -355.698 where: short stacking energy: -149.552 Base-Backbone interact. energy: -1.631 local terms energy: -200.716719 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -42.766 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -447.546547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.546547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.546547 (E_RNA) where: Base-Base interactions energy: -264.313 where: short stacking energy: -137.084 Base-Backbone interact. energy: -1.497 local terms energy: -181.736057 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -32.145 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -379.139559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.139559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.139559 (E_RNA) where: Base-Base interactions energy: -202.952 where: short stacking energy: -101.105 Base-Backbone interact. energy: -0.955 local terms energy: -175.232346 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -19.007 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -272.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.730574 (E_RNA) where: Base-Base interactions energy: -130.575 where: short stacking energy: -71.222 Base-Backbone interact. energy: -0.897 local terms energy: -141.258318 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -209.412660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.412660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.412660 (E_RNA) where: Base-Base interactions energy: -87.473 where: short stacking energy: -70.847 Base-Backbone interact. energy: 1.016 local terms energy: -122.955216 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: 10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -205.888884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.888884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.888884 (E_RNA) where: Base-Base interactions energy: -71.303 where: short stacking energy: -63.262 Base-Backbone interact. energy: 0.082 local terms energy: -134.667833 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -184.635816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.635816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.635816 (E_RNA) where: Base-Base interactions energy: -67.384 where: short stacking energy: -56.076 Base-Backbone interact. energy: 0.048 local terms energy: -117.300231 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: 2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -731.604661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.604661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.604661 (E_RNA) where: Base-Base interactions energy: -479.030 where: short stacking energy: -205.682 Base-Backbone interact. energy: -1.597 local terms energy: -250.977818 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -617.224754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.224754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.224754 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -184.800 Base-Backbone interact. energy: -1.388 local terms energy: -221.918987 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -54.088 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: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -590.861333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.861333 (E_RNA) where: Base-Base interactions energy: -363.218 where: short stacking energy: -161.375 Base-Backbone interact. energy: -1.627 local terms energy: -226.016103 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -43.152 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -552.892951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.892951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.892951 (E_RNA) where: Base-Base interactions energy: -346.394 where: short stacking energy: -149.872 Base-Backbone interact. energy: 0.728 local terms energy: -207.227256 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -428.990714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.990714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990714 (E_RNA) where: Base-Base interactions energy: -257.035 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.270 local terms energy: -171.685109 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -27.197 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: 103 Temperature: 1.150000 Total energy: -367.980413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.980413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.980413 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.757 local terms energy: -153.884970 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -282.292593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.292593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.292593 (E_RNA) where: Base-Base interactions energy: -159.125 where: short stacking energy: -88.140 Base-Backbone interact. energy: -1.337 local terms energy: -121.830703 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.513 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -239.653501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.653501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.653501 (E_RNA) where: Base-Base interactions energy: -107.602 where: short stacking energy: -64.150 Base-Backbone interact. energy: -1.443 local terms energy: -130.608426 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: 5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -193.818367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.818367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.818367 (E_RNA) where: Base-Base interactions energy: -75.086 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.513 local terms energy: -118.220058 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: 4.356 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -181.822150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.822150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.822150 (E_RNA) where: Base-Base interactions energy: -59.886 where: short stacking energy: -42.201 Base-Backbone interact. energy: 3.429 local terms energy: -125.365017 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: 2.837 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -695.274844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.274844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.274844 (E_RNA) where: Base-Base interactions energy: -462.181 where: short stacking energy: -205.869 Base-Backbone interact. energy: -0.501 local terms energy: -232.593639 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -57.849 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -637.001518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.001518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.001518 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -194.888 Base-Backbone interact. energy: -0.946 local terms energy: -237.153837 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -589.174210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.174210 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -155.358 Base-Backbone interact. energy: -2.381 local terms energy: -216.729745 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -49.203 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -584.562456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.562456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562456 (E_RNA) where: Base-Base interactions energy: -373.652 where: short stacking energy: -160.747 Base-Backbone interact. energy: -1.881 local terms energy: -209.028969 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -53.300 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: 104 Temperature: 1.100000 Total energy: -432.792114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.792114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.792114 (E_RNA) where: Base-Base interactions energy: -243.334 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.675 local terms energy: -188.783729 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -26.387 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -306.450424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.450424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.450424 (E_RNA) where: Base-Base interactions energy: -153.480 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.890 local terms energy: -152.080664 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -356.583520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.583520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.583520 (E_RNA) where: Base-Base interactions energy: -185.404 where: short stacking energy: -100.080 Base-Backbone interact. energy: -1.716 local terms energy: -169.463506 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -216.078994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.078994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.078994 (E_RNA) where: Base-Base interactions energy: -72.420 where: short stacking energy: -54.278 Base-Backbone interact. energy: -1.006 local terms energy: -142.653585 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: 1.463 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -241.886086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.886086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.886086 (E_RNA) where: Base-Base interactions energy: -127.934 where: short stacking energy: -71.863 Base-Backbone interact. energy: -0.416 local terms energy: -113.536150 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -3.342 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: 104 Temperature: 1.350000 Total energy: -165.887605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.887605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.887605 (E_RNA) where: Base-Base interactions energy: -47.158 where: short stacking energy: -40.720 Base-Backbone interact. energy: -0.578 local terms energy: -118.151845 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: 18.256 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -704.050184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.050184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.050184 (E_RNA) where: Base-Base interactions energy: -464.775 where: short stacking energy: -207.863 Base-Backbone interact. energy: -0.588 local terms energy: -238.686867 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -621.939783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.939783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.939783 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -171.105 Base-Backbone interact. energy: -2.611 local terms energy: -222.974588 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -51.921 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -602.002895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.002895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002895 (E_RNA) where: Base-Base interactions energy: -388.105 where: short stacking energy: -179.646 Base-Backbone interact. energy: 5.773 local terms energy: -219.670777 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -569.027568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.027568 (E_RNA) where: Base-Base interactions energy: -373.464 where: short stacking energy: -151.409 Base-Backbone interact. energy: 0.773 local terms energy: -196.336942 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -37.407 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -443.700782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.700782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.700782 (E_RNA) where: Base-Base interactions energy: -253.802 where: short stacking energy: -111.723 Base-Backbone interact. energy: -1.324 local terms energy: -188.574051 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -28.484 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: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -346.211981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.211981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.211981 (E_RNA) where: Base-Base interactions energy: -183.661 where: short stacking energy: -110.973 Base-Backbone interact. energy: -0.390 local terms energy: -162.161126 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -23.872 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: 105 Temperature: 1.200000 Total energy: -300.256213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.256213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.256213 (E_RNA) where: Base-Base interactions energy: -134.251 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.480 local terms energy: -165.525204 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -12.870 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -205.073406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.073406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.073406 (E_RNA) where: Base-Base interactions energy: -62.237 where: short stacking energy: -54.518 Base-Backbone interact. energy: 0.435 local terms energy: -143.270710 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: 1.875 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -210.154316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.154316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.154316 (E_RNA) where: Base-Base interactions energy: -77.393 where: short stacking energy: -71.411 Base-Backbone interact. energy: -1.145 local terms energy: -131.616806 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -197.420394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.420394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.420394 (E_RNA) where: Base-Base interactions energy: -61.576 where: short stacking energy: -46.296 Base-Backbone interact. energy: -0.990 local terms energy: -134.854903 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: 14.728 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -692.085683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.085683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.085683 (E_RNA) where: Base-Base interactions energy: -455.131 where: short stacking energy: -194.438 Base-Backbone interact. energy: -1.588 local terms energy: -235.367117 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -57.653 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -607.320492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.320492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320492 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -157.703 Base-Backbone interact. energy: -1.913 local terms energy: -210.512345 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -45.639 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -598.428113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428113 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -167.683 Base-Backbone interact. energy: 0.023 local terms energy: -208.303261 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -44.613 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -566.247753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247753 (E_RNA) where: Base-Base interactions energy: -354.322 where: short stacking energy: -158.282 Base-Backbone interact. energy: -1.810 local terms energy: -210.116397 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -41.382 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -407.481308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.481308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.481308 (E_RNA) where: Base-Base interactions energy: -222.502 where: short stacking energy: -118.526 Base-Backbone interact. energy: 0.226 local terms energy: -185.205239 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -33.391 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -412.540913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.540913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.540913 (E_RNA) where: Base-Base interactions energy: -232.995 where: short stacking energy: -95.864 Base-Backbone interact. energy: -1.715 local terms energy: -177.830723 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -293.521020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.521020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.521020 (E_RNA) where: Base-Base interactions energy: -136.857 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.148 local terms energy: -156.516173 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -17.004 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -263.811866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.811866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.811866 (E_RNA) where: Base-Base interactions energy: -110.520 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.159 local terms energy: -153.133425 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -218.746348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.746348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.746348 (E_RNA) where: Base-Base interactions energy: -83.910 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.205 local terms energy: -134.631831 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: 0.583 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: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -185.275894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.275894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.275894 (E_RNA) where: Base-Base interactions energy: -68.174 where: short stacking energy: -53.784 Base-Backbone interact. energy: -1.011 local terms energy: -116.091532 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: 8.852 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -688.385991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.385991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.385991 (E_RNA) where: Base-Base interactions energy: -459.868 where: short stacking energy: -198.589 Base-Backbone interact. energy: -0.807 local terms energy: -227.710280 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -624.050160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.050160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.050160 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -183.123 Base-Backbone interact. energy: -0.852 local terms energy: -215.680765 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -26.573 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -623.370541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.370541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.370541 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.646 local terms energy: -213.545415 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -49.520 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -580.788253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.788253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788253 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.171 local terms energy: -202.409170 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -419.552344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.552344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.552344 (E_RNA) where: Base-Base interactions energy: -231.722 where: short stacking energy: -135.096 Base-Backbone interact. energy: -1.745 local terms energy: -186.085644 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -414.514477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.514477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.514477 (E_RNA) where: Base-Base interactions energy: -240.317 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.550 local terms energy: -173.647421 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -27.112 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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -293.690265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.690265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.690265 (E_RNA) where: Base-Base interactions energy: -150.217 where: short stacking energy: -77.082 Base-Backbone interact. energy: -0.186 local terms energy: -143.287040 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -9.274 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -228.921526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.921526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.921526 (E_RNA) where: Base-Base interactions energy: -97.485 where: short stacking energy: -61.905 Base-Backbone interact. energy: 2.299 local terms energy: -133.735339 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -210.909918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.909918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.909918 (E_RNA) where: Base-Base interactions energy: -68.392 where: short stacking energy: -55.148 Base-Backbone interact. energy: 0.534 local terms energy: -143.051867 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -195.880630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.880630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.880630 (E_RNA) where: Base-Base interactions energy: -56.295 where: short stacking energy: -55.773 Base-Backbone interact. energy: -0.245 local terms energy: -139.340658 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -3.049 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -690.472355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.472355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.472355 (E_RNA) where: Base-Base interactions energy: -455.519 where: short stacking energy: -188.052 Base-Backbone interact. energy: 0.124 local terms energy: -235.076997 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -612.982051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.982051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.982051 (E_RNA) where: Base-Base interactions energy: -388.506 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.277 local terms energy: -224.198965 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -60.018 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: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -616.523694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.523694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.523694 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -175.187 Base-Backbone interact. energy: -1.349 local terms energy: -212.247870 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -49.264 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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -571.533193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533193 (E_RNA) where: Base-Base interactions energy: -369.814 where: short stacking energy: -184.729 Base-Backbone interact. energy: -0.967 local terms energy: -200.752019 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -58.813 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -466.113441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.113441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.113441 (E_RNA) where: Base-Base interactions energy: -285.143 where: short stacking energy: -135.093 Base-Backbone interact. energy: 3.656 local terms energy: -184.627146 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -399.151834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.151834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.151834 (E_RNA) where: Base-Base interactions energy: -219.178 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.798 local terms energy: -179.176475 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -20.838 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: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -331.398133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.398133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.398133 (E_RNA) where: Base-Base interactions energy: -167.224 where: short stacking energy: -103.771 Base-Backbone interact. energy: 0.085 local terms energy: -164.258422 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -17.991 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -253.494413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.494413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.494413 (E_RNA) where: Base-Base interactions energy: -90.845 where: short stacking energy: -75.032 Base-Backbone interact. energy: -2.219 local terms energy: -160.430753 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -11.732 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -202.216450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.216450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.216450 (E_RNA) where: Base-Base interactions energy: -79.162 where: short stacking energy: -69.117 Base-Backbone interact. energy: 2.217 local terms energy: -125.271390 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -24.195 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -184.115297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.115297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.115297 (E_RNA) where: Base-Base interactions energy: -61.656 where: short stacking energy: -54.711 Base-Backbone interact. energy: 1.490 local terms energy: -123.948419 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -694.234862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.234862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.234862 (E_RNA) where: Base-Base interactions energy: -463.652 where: short stacking energy: -186.099 Base-Backbone interact. energy: 0.234 local terms energy: -230.816443 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -620.353171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.353171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.353171 (E_RNA) where: Base-Base interactions energy: -400.216 where: short stacking energy: -185.057 Base-Backbone interact. energy: -1.893 local terms energy: -218.243934 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -53.173 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -602.328016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.328016 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -165.614 Base-Backbone interact. energy: -1.026 local terms energy: -206.309994 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -50.783 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -611.846397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.846397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846397 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -177.742 Base-Backbone interact. energy: -2.354 local terms energy: -205.892667 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -419.500729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.500729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.500729 (E_RNA) where: Base-Base interactions energy: -230.696 where: short stacking energy: -102.884 Base-Backbone interact. energy: 0.580 local terms energy: -189.384612 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -353.756121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.756121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.756121 (E_RNA) where: Base-Base interactions energy: -185.935 where: short stacking energy: -107.044 Base-Backbone interact. energy: 4.529 local terms energy: -172.349919 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -14.561 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -332.313847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.313847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.313847 (E_RNA) where: Base-Base interactions energy: -164.655 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.387 local terms energy: -167.271070 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -263.101095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.101095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.101095 (E_RNA) where: Base-Base interactions energy: -121.060 where: short stacking energy: -68.731 Base-Backbone interact. energy: -0.184 local terms energy: -141.856709 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -205.807272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.807272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.807272 (E_RNA) where: Base-Base interactions energy: -56.703 where: short stacking energy: -53.982 Base-Backbone interact. energy: -0.621 local terms energy: -148.483088 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -0.941 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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -209.584160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.584160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.584160 (E_RNA) where: Base-Base interactions energy: -82.538 where: short stacking energy: -61.624 Base-Backbone interact. energy: -1.209 local terms energy: -125.837291 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -699.171341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.171341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.171341 (E_RNA) where: Base-Base interactions energy: -481.862 where: short stacking energy: -213.784 Base-Backbone interact. energy: -1.273 local terms energy: -216.036050 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -61.311 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -611.394217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.394217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.394217 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -182.852 Base-Backbone interact. energy: -0.329 local terms energy: -214.770640 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -45.871 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -656.810978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.810978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.810978 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -181.219 Base-Backbone interact. energy: -1.779 local terms energy: -219.706632 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -592.295902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295902 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -172.960 Base-Backbone interact. energy: -1.328 local terms energy: -206.620989 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -50.557 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -404.961510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.961510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.961510 (E_RNA) where: Base-Base interactions energy: -232.692 where: short stacking energy: -117.645 Base-Backbone interact. energy: 1.231 local terms energy: -173.499700 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -28.075 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: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -359.161245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.161245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.161245 (E_RNA) where: Base-Base interactions energy: -174.962 where: short stacking energy: -93.284 Base-Backbone interact. energy: 2.626 local terms energy: -186.825947 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -19.780 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -306.158820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.158820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.158820 (E_RNA) where: Base-Base interactions energy: -168.027 where: short stacking energy: -99.130 Base-Backbone interact. energy: 0.201 local terms energy: -138.332480 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -248.945525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.945525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.945525 (E_RNA) where: Base-Base interactions energy: -101.256 where: short stacking energy: -68.697 Base-Backbone interact. energy: 2.410 local terms energy: -150.100140 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -7.019 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -198.200035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.200035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.200035 (E_RNA) where: Base-Base interactions energy: -67.396 where: short stacking energy: -59.011 Base-Backbone interact. energy: -0.929 local terms energy: -129.874895 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: 7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -199.695871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.695871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.695871 (E_RNA) where: Base-Base interactions energy: -81.315 where: short stacking energy: -64.708 Base-Backbone interact. energy: -1.228 local terms energy: -117.153429 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -694.066117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.066117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.066117 (E_RNA) where: Base-Base interactions energy: -443.899 where: short stacking energy: -184.632 Base-Backbone interact. energy: 0.107 local terms energy: -250.274345 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -62.033 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -663.050356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.050356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.050356 (E_RNA) where: Base-Base interactions energy: -442.858 where: short stacking energy: -179.432 Base-Backbone interact. energy: -1.637 local terms energy: -218.554921 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -590.970776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.970776 (E_RNA) where: Base-Base interactions energy: -387.169 where: short stacking energy: -166.337 Base-Backbone interact. energy: 0.421 local terms energy: -204.223056 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -27.836 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -560.388322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.388322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388322 (E_RNA) where: Base-Base interactions energy: -353.184 where: short stacking energy: -166.092 Base-Backbone interact. energy: -1.225 local terms energy: -205.979171 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -55.924 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: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -410.115044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.115044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.115044 (E_RNA) where: Base-Base interactions energy: -248.373 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.695 local terms energy: -161.046970 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -20.576 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: 111 Temperature: 1.150000 Total energy: -338.367043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.367043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.367043 (E_RNA) where: Base-Base interactions energy: -180.178 where: short stacking energy: -94.125 Base-Backbone interact. energy: 2.620 local terms energy: -160.808757 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -14.574 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -318.855132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.855132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.855132 (E_RNA) where: Base-Base interactions energy: -175.450 where: short stacking energy: -105.823 Base-Backbone interact. energy: 0.122 local terms energy: -143.526620 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -203.011181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.011181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.011181 (E_RNA) where: Base-Base interactions energy: -70.608 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.934 local terms energy: -131.468832 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: 5.895 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: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -204.152319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.152319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.152319 (E_RNA) where: Base-Base interactions energy: -76.192 where: short stacking energy: -56.506 Base-Backbone interact. energy: 0.433 local terms energy: -128.393655 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: 1.962 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: 111 Temperature: 1.350000 Total energy: -183.881406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.881406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.881406 (E_RNA) where: Base-Base interactions energy: -49.176 where: short stacking energy: -45.799 Base-Backbone interact. energy: -0.711 local terms energy: -133.994228 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: 5.630 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -700.412965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.412965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.412965 (E_RNA) where: Base-Base interactions energy: -461.357 where: short stacking energy: -194.935 Base-Backbone interact. energy: -1.901 local terms energy: -237.155354 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -58.437 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: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -662.261565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.261565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.261565 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -198.199 Base-Backbone interact. energy: -0.661 local terms energy: -219.191251 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -599.344014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344014 (E_RNA) where: Base-Base interactions energy: -386.801 where: short stacking energy: -175.142 Base-Backbone interact. energy: 0.067 local terms energy: -212.610563 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -561.192576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.192576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.192576 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -184.827 Base-Backbone interact. energy: 2.401 local terms energy: -202.503060 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -442.644860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.644860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.644860 (E_RNA) where: Base-Base interactions energy: -252.241 where: short stacking energy: -117.782 Base-Backbone interact. energy: -1.386 local terms energy: -189.017877 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -27.006 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -352.020013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.020013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.020013 (E_RNA) where: Base-Base interactions energy: -191.625 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.994 local terms energy: -159.401075 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -297.673185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.673185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.673185 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -70.382 Base-Backbone interact. energy: -1.890 local terms energy: -159.108757 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -221.978553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.978553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.978553 (E_RNA) where: Base-Base interactions energy: -72.992 where: short stacking energy: -61.746 Base-Backbone interact. energy: -1.298 local terms energy: -147.688638 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -2.352 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: 112 Temperature: 1.300000 Total energy: -223.919780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.919780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.919780 (E_RNA) where: Base-Base interactions energy: -86.058 where: short stacking energy: -53.643 Base-Backbone interact. energy: -0.561 local terms energy: -137.301481 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: 3.389 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: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -208.974493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.974493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.974493 (E_RNA) where: Base-Base interactions energy: -73.143 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.938 local terms energy: -134.893917 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: 1.276 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -703.404631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.404631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.404631 (E_RNA) where: Base-Base interactions energy: -474.708 where: short stacking energy: -190.944 Base-Backbone interact. energy: -0.012 local terms energy: -228.684107 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -641.066956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.066956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.066956 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -192.154 Base-Backbone interact. energy: -0.315 local terms energy: -216.946535 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -654.618110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.618110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.618110 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -194.525 Base-Backbone interact. energy: 0.812 local terms energy: -212.921613 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -61.585 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -540.628011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628011 (E_RNA) where: Base-Base interactions energy: -333.659 where: short stacking energy: -155.058 Base-Backbone interact. energy: -1.754 local terms energy: -205.214501 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -46.194 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: 113 Temperature: 1.100000 Total energy: -449.012304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.012304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.012304 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -121.366 Base-Backbone interact. energy: -1.135 local terms energy: -190.123253 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -32.716 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -397.749355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.749355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.749355 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -126.529 Base-Backbone interact. energy: -0.394 local terms energy: -169.738098 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -26.521 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -276.168616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.168616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.168616 (E_RNA) where: Base-Base interactions energy: -132.830 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.579 local terms energy: -142.759710 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: 0.050 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -223.151605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.151605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.151605 (E_RNA) where: Base-Base interactions energy: -89.703 where: short stacking energy: -67.062 Base-Backbone interact. energy: 0.636 local terms energy: -134.084169 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -8.398 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: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -214.784811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.784811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.784811 (E_RNA) where: Base-Base interactions energy: -80.344 where: short stacking energy: -64.333 Base-Backbone interact. energy: 5.901 local terms energy: -140.341495 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -32.819 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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -197.251018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.251018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.251018 (E_RNA) where: Base-Base interactions energy: -62.750 where: short stacking energy: -56.944 Base-Backbone interact. energy: -0.493 local terms energy: -134.007955 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -702.552809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.552809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.552809 (E_RNA) where: Base-Base interactions energy: -466.570 where: short stacking energy: -196.589 Base-Backbone interact. energy: -2.053 local terms energy: -233.930052 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -622.013121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.013121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.013121 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.400 local terms energy: -221.635608 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -665.051038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.051038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.051038 (E_RNA) where: Base-Base interactions energy: -437.707 where: short stacking energy: -191.601 Base-Backbone interact. energy: 0.117 local terms energy: -227.461380 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -56.162 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -552.645940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.645940 (E_RNA) where: Base-Base interactions energy: -332.944 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.228 local terms energy: -219.474285 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -476.027165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.027165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.027165 (E_RNA) where: Base-Base interactions energy: -286.241 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.946 local terms energy: -188.840213 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -417.355885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.355885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.355885 (E_RNA) where: Base-Base interactions energy: -251.459 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.041 local terms energy: -165.855934 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.627 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -283.327084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.327084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.327084 (E_RNA) where: Base-Base interactions energy: -112.537 where: short stacking energy: -59.754 Base-Backbone interact. energy: -1.325 local terms energy: -169.465808 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -9.951 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -254.987197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.987197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.987197 (E_RNA) where: Base-Base interactions energy: -103.885 where: short stacking energy: -69.171 Base-Backbone interact. energy: 0.006 local terms energy: -151.107495 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -24.024 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: 114 Temperature: 1.300000 Total energy: -218.422605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.422605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.422605 (E_RNA) where: Base-Base interactions energy: -95.664 where: short stacking energy: -57.887 Base-Backbone interact. energy: 0.238 local terms energy: -122.996733 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: 8.607 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -218.331237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.331237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.331237 (E_RNA) where: Base-Base interactions energy: -88.044 where: short stacking energy: -58.361 Base-Backbone interact. energy: 0.473 local terms energy: -130.760616 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -0.792 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: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -707.353301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.353301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.353301 (E_RNA) where: Base-Base interactions energy: -468.181 where: short stacking energy: -196.504 Base-Backbone interact. energy: -1.859 local terms energy: -237.313310 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -662.520112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.520112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.520112 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -190.912 Base-Backbone interact. energy: 0.052 local terms energy: -227.666018 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -54.799 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -602.378938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.378938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.378938 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.466 local terms energy: -210.703133 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -532.774169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.774169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774169 (E_RNA) where: Base-Base interactions energy: -333.098 where: short stacking energy: -141.333 Base-Backbone interact. energy: -1.724 local terms energy: -197.951685 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -458.224570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.224570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.224570 (E_RNA) where: Base-Base interactions energy: -278.361 where: short stacking energy: -132.629 Base-Backbone interact. energy: 0.979 local terms energy: -180.843093 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -38.238 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -472.120601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.120601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.120601 (E_RNA) where: Base-Base interactions energy: -268.383 where: short stacking energy: -141.432 Base-Backbone interact. energy: -1.101 local terms energy: -202.636716 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -39.769 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -278.290330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.290330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.290330 (E_RNA) where: Base-Base interactions energy: -141.049 where: short stacking energy: -93.991 Base-Backbone interact. energy: -0.264 local terms energy: -136.977571 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -236.246524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.246524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.246524 (E_RNA) where: Base-Base interactions energy: -102.426 where: short stacking energy: -85.925 Base-Backbone interact. energy: 0.387 local terms energy: -134.208076 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -204.466354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.466354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.466354 (E_RNA) where: Base-Base interactions energy: -65.009 where: short stacking energy: -50.158 Base-Backbone interact. energy: 0.168 local terms energy: -139.625681 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: 0.535 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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -188.913668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.913668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.913668 (E_RNA) where: Base-Base interactions energy: -70.437 where: short stacking energy: -63.480 Base-Backbone interact. energy: -0.394 local terms energy: -118.082241 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: 0.288 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: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -705.298921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.298921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.298921 (E_RNA) where: Base-Base interactions energy: -467.372 where: short stacking energy: -196.663 Base-Backbone interact. energy: -1.831 local terms energy: -236.096310 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -692.408822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.408822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.408822 (E_RNA) where: Base-Base interactions energy: -472.897 where: short stacking energy: -212.710 Base-Backbone interact. energy: 1.709 local terms energy: -221.221039 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -59.710 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -617.585923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.585923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.585923 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.199 local terms energy: -211.901185 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -53.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -527.053931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.053931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053931 (E_RNA) where: Base-Base interactions energy: -322.789 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.586 local terms energy: -203.679405 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -39.991 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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -469.822001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.822001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.822001 (E_RNA) where: Base-Base interactions energy: -288.189 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.360 local terms energy: -181.272176 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -32.378 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -442.820251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.820251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.820251 (E_RNA) where: Base-Base interactions energy: -271.442 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.375 local terms energy: -171.003691 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -231.606015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.606015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.606015 (E_RNA) where: Base-Base interactions energy: -101.366 where: short stacking energy: -70.455 Base-Backbone interact. energy: 0.579 local terms energy: -130.819445 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: 3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -250.928079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.928079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.928079 (E_RNA) where: Base-Base interactions energy: -96.473 where: short stacking energy: -55.520 Base-Backbone interact. energy: -1.772 local terms energy: -152.683350 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -10.853 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: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -211.905896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.905896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.905896 (E_RNA) where: Base-Base interactions energy: -77.065 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.351 local terms energy: -134.489512 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -9.833 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: 116 Temperature: 1.350000 Total energy: -205.976715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.976715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.976715 (E_RNA) where: Base-Base interactions energy: -77.197 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.526 local terms energy: -128.254056 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -700.444297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.444297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.444297 (E_RNA) where: Base-Base interactions energy: -479.431 where: short stacking energy: -186.785 Base-Backbone interact. energy: -0.098 local terms energy: -220.915419 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -54.559 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -689.766752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.766752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.766752 (E_RNA) where: Base-Base interactions energy: -455.922 where: short stacking energy: -196.573 Base-Backbone interact. energy: -1.219 local terms energy: -232.625468 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -623.170529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.170529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.170529 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -164.722 Base-Backbone interact. energy: -2.427 local terms energy: -212.324616 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -49.457 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -526.493758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.493758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.493758 (E_RNA) where: Base-Base interactions energy: -335.077 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.561 local terms energy: -190.855659 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -36.073 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -459.969967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.969967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.969967 (E_RNA) where: Base-Base interactions energy: -270.787 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.919 local terms energy: -188.264176 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -30.187 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: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -436.681394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.681394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.681394 (E_RNA) where: Base-Base interactions energy: -246.197 where: short stacking energy: -116.094 Base-Backbone interact. energy: -3.738 local terms energy: -186.746502 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -246.726776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.726776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.726776 (E_RNA) where: Base-Base interactions energy: -108.532 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.277 local terms energy: -137.917578 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -4.343 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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -235.033636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.033636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.033636 (E_RNA) where: Base-Base interactions energy: -109.750 where: short stacking energy: -63.931 Base-Backbone interact. energy: -2.011 local terms energy: -123.272476 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -223.636451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.636451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.636451 (E_RNA) where: Base-Base interactions energy: -86.386 where: short stacking energy: -64.383 Base-Backbone interact. energy: -1.860 local terms energy: -135.390699 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -4.363 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -229.766506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.766506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.766506 (E_RNA) where: Base-Base interactions energy: -118.782 where: short stacking energy: -75.709 Base-Backbone interact. energy: 1.123 local terms energy: -112.107990 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -0.694 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -717.082758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.082758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.082758 (E_RNA) where: Base-Base interactions energy: -481.459 where: short stacking energy: -207.282 Base-Backbone interact. energy: -0.593 local terms energy: -235.031045 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -60.958 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -677.150478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.150478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.150478 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -198.041 Base-Backbone interact. energy: -0.648 local terms energy: -234.573189 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -37.355 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: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.067659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067659 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.417 local terms energy: -213.430887 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -46.852 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -553.941757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.941757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941757 (E_RNA) where: Base-Base interactions energy: -368.966 where: short stacking energy: -155.964 Base-Backbone interact. energy: -1.500 local terms energy: -183.474953 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -36.774 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -495.535857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.535857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.535857 (E_RNA) where: Base-Base interactions energy: -308.787 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.413 local terms energy: -186.335762 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -475.935956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.935956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.935956 (E_RNA) where: Base-Base interactions energy: -313.094 where: short stacking energy: -157.040 Base-Backbone interact. energy: 5.893 local terms energy: -168.734441 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -40.669 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -222.806881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.806881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.806881 (E_RNA) where: Base-Base interactions energy: -86.729 where: short stacking energy: -79.235 Base-Backbone interact. energy: -1.295 local terms energy: -134.783167 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -19.994 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -231.626679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.626679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626679 (E_RNA) where: Base-Base interactions energy: -87.487 where: short stacking energy: -60.626 Base-Backbone interact. energy: -1.494 local terms energy: -142.646141 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -5.638 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: 118 Temperature: 1.300000 Total energy: -213.884533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.884533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.884533 (E_RNA) where: Base-Base interactions energy: -79.117 where: short stacking energy: -50.132 Base-Backbone interact. energy: -1.137 local terms energy: -133.630260 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.244 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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -203.650134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.650134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.650134 (E_RNA) where: Base-Base interactions energy: -91.908 where: short stacking energy: -41.253 Base-Backbone interact. energy: -1.662 local terms energy: -110.080237 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: 9.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -695.722833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.722833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.722833 (E_RNA) where: Base-Base interactions energy: -454.503 where: short stacking energy: -199.427 Base-Backbone interact. energy: 3.644 local terms energy: -244.863834 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -58.814 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -686.226381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.226381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.226381 (E_RNA) where: Base-Base interactions energy: -458.248 where: short stacking energy: -186.527 Base-Backbone interact. energy: -1.903 local terms energy: -226.075770 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -63.294 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -608.376937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.376937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376937 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -180.042 Base-Backbone interact. energy: -1.463 local terms energy: -209.685325 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -45.460 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: 119 Temperature: 1.050000 Total energy: -551.487814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.487814 (E_RNA) where: Base-Base interactions energy: -335.432 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.769 local terms energy: -215.286866 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.446 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: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -560.068058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068058 (E_RNA) where: Base-Base interactions energy: -357.469 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.870 local terms energy: -201.728865 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -48.148 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -454.108347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.108347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.108347 (E_RNA) where: Base-Base interactions energy: -262.433 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.587 local terms energy: -191.088146 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -283.634865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.634865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.634865 (E_RNA) where: Base-Base interactions energy: -131.296 where: short stacking energy: -86.687 Base-Backbone interact. energy: 1.027 local terms energy: -153.366173 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -14.385 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -226.217319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.217319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.217319 (E_RNA) where: Base-Base interactions energy: -94.064 where: short stacking energy: -80.503 Base-Backbone interact. energy: -0.719 local terms energy: -131.434002 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: 3.109 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -185.125499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.125499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.125499 (E_RNA) where: Base-Base interactions energy: -53.935 where: short stacking energy: -50.418 Base-Backbone interact. energy: -0.876 local terms energy: -130.315061 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: 3.305 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: 119 Temperature: 1.350000 Total energy: -187.092497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.092497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.092497 (E_RNA) where: Base-Base interactions energy: -63.203 where: short stacking energy: -41.335 Base-Backbone interact. energy: -1.164 local terms energy: -122.725091 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: 12.708 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -697.980194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.980194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.980194 (E_RNA) where: Base-Base interactions energy: -463.372 where: short stacking energy: -197.440 Base-Backbone interact. energy: -1.486 local terms energy: -233.121896 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -671.982284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.982284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.982284 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -188.671 Base-Backbone interact. energy: -0.803 local terms energy: -241.043189 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -620.124532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.124532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.124532 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.994 local terms energy: -209.443645 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -25.100 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -521.139860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139860 (E_RNA) where: Base-Base interactions energy: -320.097 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.247 local terms energy: -200.795479 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -538.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989065 (E_RNA) where: Base-Base interactions energy: -348.525 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.235 local terms energy: -190.229375 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -51.752 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -425.855592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.855592 (E_RNA) where: Base-Base interactions energy: -244.114 where: short stacking energy: -116.856 Base-Backbone interact. energy: -1.349 local terms energy: -180.392762 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -301.728547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.728547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.728547 (E_RNA) where: Base-Base interactions energy: -147.862 where: short stacking energy: -63.614 Base-Backbone interact. energy: 0.059 local terms energy: -153.926093 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -8.088 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -219.950910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.950910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.950910 (E_RNA) where: Base-Base interactions energy: -64.635 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.051 local terms energy: -155.264885 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -1.977 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: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -203.932238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.932238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.932238 (E_RNA) where: Base-Base interactions energy: -66.904 where: short stacking energy: -58.379 Base-Backbone interact. energy: -0.024 local terms energy: -137.004529 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: 7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -191.110894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.110894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.110894 (E_RNA) where: Base-Base interactions energy: -64.279 where: short stacking energy: -40.598 Base-Backbone interact. energy: -1.467 local terms energy: -125.365282 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: 5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -697.335567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.335567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.335567 (E_RNA) where: Base-Base interactions energy: -471.803 where: short stacking energy: -184.807 Base-Backbone interact. energy: -0.777 local terms energy: -224.755082 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -52.237 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -692.609689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.609689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.609689 (E_RNA) where: Base-Base interactions energy: -448.480 where: short stacking energy: -195.580 Base-Backbone interact. energy: 1.741 local terms energy: -245.870079 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -70.542 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -603.460474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.460474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460474 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -175.472 Base-Backbone interact. energy: -1.231 local terms energy: -217.971248 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -50.833 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -540.686370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.686370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.686370 (E_RNA) where: Base-Base interactions energy: -334.893 where: short stacking energy: -145.523 Base-Backbone interact. energy: -2.109 local terms energy: -203.684198 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -40.535 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: 121 Temperature: 1.100000 Total energy: -494.322149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.322149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.322149 (E_RNA) where: Base-Base interactions energy: -301.179 where: short stacking energy: -156.186 Base-Backbone interact. energy: 0.234 local terms energy: -193.376653 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -443.289421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.289421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.289421 (E_RNA) where: Base-Base interactions energy: -260.221 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.960 local terms energy: -182.108443 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -35.743 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -249.455065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.455065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.455065 (E_RNA) where: Base-Base interactions energy: -97.945 where: short stacking energy: -57.716 Base-Backbone interact. energy: -0.591 local terms energy: -150.919191 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: 0.991 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -219.973129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.973129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.973129 (E_RNA) where: Base-Base interactions energy: -69.065 where: short stacking energy: -40.256 Base-Backbone interact. energy: -1.173 local terms energy: -149.736094 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: 7.929 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: 121 Temperature: 1.300000 Total energy: -248.222712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.222712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.222712 (E_RNA) where: Base-Base interactions energy: -92.887 where: short stacking energy: -55.074 Base-Backbone interact. energy: -0.084 local terms energy: -155.251829 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -13.417 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: 121 Temperature: 1.350000 Total energy: -193.100663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.100663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.100663 (E_RNA) where: Base-Base interactions energy: -62.787 where: short stacking energy: -45.655 Base-Backbone interact. energy: 0.290 local terms energy: -130.603989 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: 6.600 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -718.445779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.445779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.445779 (E_RNA) where: Base-Base interactions energy: -496.666 where: short stacking energy: -208.170 Base-Backbone interact. energy: -0.465 local terms energy: -221.314659 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -60.520 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -675.717912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.717912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.717912 (E_RNA) where: Base-Base interactions energy: -457.887 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.323 local terms energy: -217.507696 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -24.327 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -578.922172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922172 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.872 local terms energy: -215.145003 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -47.283 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: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -582.110331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110331 (E_RNA) where: Base-Base interactions energy: -378.828 where: short stacking energy: -170.364 Base-Backbone interact. energy: -2.378 local terms energy: -200.904266 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -27.786 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -462.670029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.670029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.670029 (E_RNA) where: Base-Base interactions energy: -277.533 where: short stacking energy: -131.090 Base-Backbone interact. energy: 0.520 local terms energy: -185.656869 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -35.335 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -462.405904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.405904 (E_RNA) where: Base-Base interactions energy: -289.219 where: short stacking energy: -132.425 Base-Backbone interact. energy: -0.451 local terms energy: -172.735701 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -28.686 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: 122 Temperature: 1.200000 Total energy: -254.895810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.895810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.895810 (E_RNA) where: Base-Base interactions energy: -89.096 where: short stacking energy: -68.383 Base-Backbone interact. energy: -1.287 local terms energy: -164.513499 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -14.000 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -212.516174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.516174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.516174 (E_RNA) where: Base-Base interactions energy: -96.219 where: short stacking energy: -64.730 Base-Backbone interact. energy: -1.621 local terms energy: -114.675318 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -252.566573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.566573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.566573 (E_RNA) where: Base-Base interactions energy: -135.535 where: short stacking energy: -72.601 Base-Backbone interact. energy: 1.000 local terms energy: -118.031022 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: 2.656 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -193.255510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.255510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.255510 (E_RNA) where: Base-Base interactions energy: -69.681 where: short stacking energy: -55.622 Base-Backbone interact. energy: -0.770 local terms energy: -122.804692 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -703.133097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.133097 (E_RNA) where: Base-Base interactions energy: -467.699 where: short stacking energy: -190.160 Base-Backbone interact. energy: -1.431 local terms energy: -234.002603 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -59.559 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -677.975392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.975392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.975392 (E_RNA) where: Base-Base interactions energy: -447.676 where: short stacking energy: -193.328 Base-Backbone interact. energy: -0.083 local terms energy: -230.216744 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -62.192 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -600.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.422395 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -176.144 Base-Backbone interact. energy: 3.242 local terms energy: -222.430673 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -27.103 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -610.483964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.483964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.483964 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -191.023 Base-Backbone interact. energy: -1.930 local terms energy: -202.980232 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -448.774420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.774420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.774420 (E_RNA) where: Base-Base interactions energy: -266.059 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.296 local terms energy: -182.420072 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -26.202 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -432.591175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.591175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.591175 (E_RNA) where: Base-Base interactions energy: -261.769 where: short stacking energy: -124.346 Base-Backbone interact. energy: 1.108 local terms energy: -171.929856 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -26.256 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -227.578376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.578376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.578376 (E_RNA) where: Base-Base interactions energy: -76.564 where: short stacking energy: -64.504 Base-Backbone interact. energy: 0.002 local terms energy: -151.015965 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -9.101 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: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -229.681626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.681626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.681626 (E_RNA) where: Base-Base interactions energy: -94.437 where: short stacking energy: -59.360 Base-Backbone interact. energy: -1.128 local terms energy: -134.116662 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: 2.373 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -200.765598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.765598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.765598 (E_RNA) where: Base-Base interactions energy: -69.122 where: short stacking energy: -58.661 Base-Backbone interact. energy: 0.413 local terms energy: -132.057163 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: 2.156 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -196.028264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.028264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.028264 (E_RNA) where: Base-Base interactions energy: -65.077 where: short stacking energy: -56.864 Base-Backbone interact. energy: 0.671 local terms energy: -131.622454 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -0.035 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: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -683.076394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.076394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.076394 (E_RNA) where: Base-Base interactions energy: -454.353 where: short stacking energy: -201.947 Base-Backbone interact. energy: -0.776 local terms energy: -227.947456 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -68.240 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -700.955259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.955259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.955259 (E_RNA) where: Base-Base interactions energy: -480.807 where: short stacking energy: -204.747 Base-Backbone interact. energy: -1.311 local terms energy: -218.836596 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -627.940033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.940033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.940033 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -182.713 Base-Backbone interact. energy: -1.476 local terms energy: -213.636646 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -571.224018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.224018 (E_RNA) where: Base-Base interactions energy: -362.923 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.933 local terms energy: -207.368048 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -458.138525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.138525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.138525 (E_RNA) where: Base-Base interactions energy: -289.250 where: short stacking energy: -131.288 Base-Backbone interact. energy: -1.638 local terms energy: -167.250777 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -396.103800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.103800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.103800 (E_RNA) where: Base-Base interactions energy: -219.806 where: short stacking energy: -109.600 Base-Backbone interact. energy: -0.780 local terms energy: -175.517405 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -13.581 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -257.012152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.012152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.012152 (E_RNA) where: Base-Base interactions energy: -115.640 where: short stacking energy: -63.334 Base-Backbone interact. energy: 0.807 local terms energy: -142.178846 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: 5.425 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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -249.023550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.023550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.023550 (E_RNA) where: Base-Base interactions energy: -113.359 where: short stacking energy: -69.875 Base-Backbone interact. energy: 0.441 local terms energy: -136.105286 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -4.305 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: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -193.908210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.908210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.908210 (E_RNA) where: Base-Base interactions energy: -58.262 where: short stacking energy: -33.010 Base-Backbone interact. energy: -0.965 local terms energy: -134.680954 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -24.490 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -183.455025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.455025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.455025 (E_RNA) where: Base-Base interactions energy: -49.357 where: short stacking energy: -40.544 Base-Backbone interact. energy: 0.666 local terms energy: -134.764235 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -21.397 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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -707.202689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.202689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.202689 (E_RNA) where: Base-Base interactions energy: -457.145 where: short stacking energy: -207.794 Base-Backbone interact. energy: -0.568 local terms energy: -249.490435 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -64.796 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -680.744505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.744505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.744505 (E_RNA) where: Base-Base interactions energy: -470.817 where: short stacking energy: -180.218 Base-Backbone interact. energy: -1.773 local terms energy: -208.155113 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -25.764 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -607.846267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846267 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -185.645 Base-Backbone interact. energy: -0.961 local terms energy: -204.823910 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -31.170 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: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -537.500343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500343 (E_RNA) where: Base-Base interactions energy: -318.753 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.021 local terms energy: -218.726400 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -55.810 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: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -485.076419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.076419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.076419 (E_RNA) where: Base-Base interactions energy: -311.213 where: short stacking energy: -149.439 Base-Backbone interact. energy: 1.175 local terms energy: -175.038384 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -37.518 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -410.540114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.540114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.540114 (E_RNA) where: Base-Base interactions energy: -231.802 where: short stacking energy: -110.621 Base-Backbone interact. energy: -0.042 local terms energy: -178.696144 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -29.138 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -336.441189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.441189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.441189 (E_RNA) where: Base-Base interactions energy: -180.740 where: short stacking energy: -87.127 Base-Backbone interact. energy: 0.614 local terms energy: -156.315817 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -20.340 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -284.207381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.207381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.207381 (E_RNA) where: Base-Base interactions energy: -127.606 where: short stacking energy: -85.728 Base-Backbone interact. energy: -0.938 local terms energy: -155.664029 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -198.006386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.006386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.006386 (E_RNA) where: Base-Base interactions energy: -44.254 where: short stacking energy: -42.094 Base-Backbone interact. energy: 4.020 local terms energy: -157.773098 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -216.299779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.299779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.299779 (E_RNA) where: Base-Base interactions energy: -81.910 where: short stacking energy: -61.745 Base-Backbone interact. energy: -1.011 local terms energy: -133.379312 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -20.184 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -676.105363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.105363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.105363 (E_RNA) where: Base-Base interactions energy: -448.370 where: short stacking energy: -180.647 Base-Backbone interact. energy: -1.254 local terms energy: -226.482202 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -49.622 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: 126 Temperature: 0.950000 Total energy: -700.234890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.234890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.234890 (E_RNA) where: Base-Base interactions energy: -462.782 where: short stacking energy: -204.952 Base-Backbone interact. energy: -1.908 local terms energy: -235.545407 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -63.491 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: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -610.126798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.126798 (E_RNA) where: Base-Base interactions energy: -377.883 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.846 local terms energy: -231.397744 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -52.894 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -552.225272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.225272 (E_RNA) where: Base-Base interactions energy: -346.605 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.018 local terms energy: -205.602355 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -46.331 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -452.233202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.233202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.233202 (E_RNA) where: Base-Base interactions energy: -255.536 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.463 local terms energy: -196.234129 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -456.648879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.648879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.648879 (E_RNA) where: Base-Base interactions energy: -275.490 where: short stacking energy: -136.946 Base-Backbone interact. energy: -0.284 local terms energy: -180.874706 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -320.466673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.466673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.466673 (E_RNA) where: Base-Base interactions energy: -172.547 where: short stacking energy: -98.456 Base-Backbone interact. energy: 0.075 local terms energy: -147.994320 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -23.116 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -252.410446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.410446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.410446 (E_RNA) where: Base-Base interactions energy: -101.613 where: short stacking energy: -72.411 Base-Backbone interact. energy: -1.069 local terms energy: -149.728968 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: 3.006 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -203.671031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.671031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.671031 (E_RNA) where: Base-Base interactions energy: -72.015 where: short stacking energy: -50.612 Base-Backbone interact. energy: -0.003 local terms energy: -131.652336 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.905 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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -204.849879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.849879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.849879 (E_RNA) where: Base-Base interactions energy: -93.861 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.581 local terms energy: -110.408029 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.688 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: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -699.966688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.966688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.966688 (E_RNA) where: Base-Base interactions energy: -462.838 where: short stacking energy: -195.019 Base-Backbone interact. energy: -0.618 local terms energy: -236.510976 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -52.541 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -683.379932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.379932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.379932 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -196.165 Base-Backbone interact. energy: -1.135 local terms energy: -246.992185 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -61.696 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -620.199051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.199051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.199051 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -171.163 Base-Backbone interact. energy: -1.199 local terms energy: -204.195760 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -40.793 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: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -542.742998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.742998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.742998 (E_RNA) where: Base-Base interactions energy: -329.009 where: short stacking energy: -151.061 Base-Backbone interact. energy: -1.178 local terms energy: -212.555092 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -49.985 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: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -469.168346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.168346 (E_RNA) where: Base-Base interactions energy: -285.892 where: short stacking energy: -139.008 Base-Backbone interact. energy: 0.450 local terms energy: -183.726872 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -39.944 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -446.139211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.139211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.139211 (E_RNA) where: Base-Base interactions energy: -279.934 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.928 local terms energy: -165.277552 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -285.969285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.969285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.969285 (E_RNA) where: Base-Base interactions energy: -135.999 where: short stacking energy: -70.772 Base-Backbone interact. energy: -0.649 local terms energy: -149.322180 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -238.700164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.700164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.700164 (E_RNA) where: Base-Base interactions energy: -99.640 where: short stacking energy: -53.327 Base-Backbone interact. energy: -1.359 local terms energy: -137.700904 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -3.214 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -210.369879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.369879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.369879 (E_RNA) where: Base-Base interactions energy: -73.914 where: short stacking energy: -53.095 Base-Backbone interact. energy: -0.573 local terms energy: -135.882728 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: 3.774 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: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -195.787768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.787768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.787768 (E_RNA) where: Base-Base interactions energy: -77.420 where: short stacking energy: -58.054 Base-Backbone interact. energy: -1.429 local terms energy: -116.938599 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -0.752 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -705.438097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.438097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.438097 (E_RNA) where: Base-Base interactions energy: -457.018 where: short stacking energy: -190.607 Base-Backbone interact. energy: -1.433 local terms energy: -246.986391 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -669.700597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.700597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.700597 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -186.466 Base-Backbone interact. energy: -1.235 local terms energy: -232.490052 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -57.688 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: 128 Temperature: 1.000000 Total energy: -597.410149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.410149 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -161.373 Base-Backbone interact. energy: 1.105 local terms energy: -188.076530 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.082137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.082137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.082137 (E_RNA) where: Base-Base interactions energy: -358.367 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.846 local terms energy: -220.869395 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -57.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -470.032274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.032274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.032274 (E_RNA) where: Base-Base interactions energy: -279.590 where: short stacking energy: -131.583 Base-Backbone interact. energy: -2.023 local terms energy: -188.419678 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -28.689 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -433.049087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.049087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.049087 (E_RNA) where: Base-Base interactions energy: -260.862 where: short stacking energy: -117.417 Base-Backbone interact. energy: 0.930 local terms energy: -173.116910 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -23.770 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -282.462280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.462280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.462280 (E_RNA) where: Base-Base interactions energy: -131.798 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.507 local terms energy: -150.156738 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -9.832 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: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -286.615968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.615968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.615968 (E_RNA) where: Base-Base interactions energy: -138.182 where: short stacking energy: -79.761 Base-Backbone interact. energy: -0.762 local terms energy: -147.672258 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -248.710576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.710576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.710576 (E_RNA) where: Base-Base interactions energy: -123.375 where: short stacking energy: -68.887 Base-Backbone interact. energy: -0.153 local terms energy: -125.182858 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: 6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -179.092786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.092786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.092786 (E_RNA) where: Base-Base interactions energy: -52.853 where: short stacking energy: -37.994 Base-Backbone interact. energy: -0.953 local terms energy: -125.286284 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: 4.813 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -701.620579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.620579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.620579 (E_RNA) where: Base-Base interactions energy: -465.924 where: short stacking energy: -194.769 Base-Backbone interact. energy: -0.719 local terms energy: -234.978202 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -54.084 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -658.904346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.904346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.904346 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -193.873 Base-Backbone interact. energy: -1.713 local terms energy: -229.571473 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -58.235 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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.835599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835599 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -178.957 Base-Backbone interact. energy: -0.277 local terms energy: -199.467534 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -45.296 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -564.262943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.262943 (E_RNA) where: Base-Base interactions energy: -349.789 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.696 local terms energy: -213.777608 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -54.306 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -474.750469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.750469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.750469 (E_RNA) where: Base-Base interactions energy: -276.732 where: short stacking energy: -136.244 Base-Backbone interact. energy: 1.509 local terms energy: -199.528102 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -27.951 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: 129 Temperature: 1.150000 Total energy: -358.477726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.477726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.477726 (E_RNA) where: Base-Base interactions energy: -211.636 where: short stacking energy: -85.220 Base-Backbone interact. energy: 0.150 local terms energy: -146.991788 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -235.419567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.419567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.419567 (E_RNA) where: Base-Base interactions energy: -103.389 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.724 local terms energy: -131.306400 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -276.513782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.513782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.513782 (E_RNA) where: Base-Base interactions energy: -134.476 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.010 local terms energy: -142.027569 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -254.287604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.287604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.287604 (E_RNA) where: Base-Base interactions energy: -113.148 where: short stacking energy: -63.458 Base-Backbone interact. energy: 1.558 local terms energy: -142.697614 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: 0.685 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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -176.322975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.322975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.322975 (E_RNA) where: Base-Base interactions energy: -67.937 where: short stacking energy: -53.113 Base-Backbone interact. energy: -1.066 local terms energy: -107.319420 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: 10.072 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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -694.894436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.894436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.894436 (E_RNA) where: Base-Base interactions energy: -462.697 where: short stacking energy: -195.827 Base-Backbone interact. energy: -0.582 local terms energy: -231.614606 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -55.597 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -698.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.575389 (E_RNA) where: Base-Base interactions energy: -469.462 where: short stacking energy: -188.014 Base-Backbone interact. energy: -2.416 local terms energy: -226.697204 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -61.199 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -606.220244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.220244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.220244 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -178.010 Base-Backbone interact. energy: 3.387 local terms energy: -219.205463 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -48.946 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: 130 Temperature: 1.050000 Total energy: -594.097949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097949 (E_RNA) where: Base-Base interactions energy: -381.032 where: short stacking energy: -174.052 Base-Backbone interact. energy: 0.070 local terms energy: -213.136066 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -54.756 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -479.845971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.845971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.845971 (E_RNA) where: Base-Base interactions energy: -295.957 where: short stacking energy: -130.143 Base-Backbone interact. energy: -1.239 local terms energy: -182.650161 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -28.331 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -396.052009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.052009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.052009 (E_RNA) where: Base-Base interactions energy: -223.388 where: short stacking energy: -109.150 Base-Backbone interact. energy: -1.059 local terms energy: -171.605276 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -29.547 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -311.173393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.173393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.173393 (E_RNA) where: Base-Base interactions energy: -149.545 where: short stacking energy: -89.689 Base-Backbone interact. energy: -0.396 local terms energy: -161.231873 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -11.758 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -203.408591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.408591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.408591 (E_RNA) where: Base-Base interactions energy: -62.979 where: short stacking energy: -51.735 Base-Backbone interact. energy: -0.537 local terms energy: -139.892943 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: 12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -281.900643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.900643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.900643 (E_RNA) where: Base-Base interactions energy: -129.132 where: short stacking energy: -73.526 Base-Backbone interact. energy: 2.416 local terms energy: -155.183797 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -18.369 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -190.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.949496 (E_RNA) where: Base-Base interactions energy: -71.396 where: short stacking energy: -53.046 Base-Backbone interact. energy: -0.630 local terms energy: -118.923215 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: 10.244 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -691.372504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.372504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.372504 (E_RNA) where: Base-Base interactions energy: -460.074 where: short stacking energy: -184.947 Base-Backbone interact. energy: -1.086 local terms energy: -230.211884 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -695.503959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.503959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.503959 (E_RNA) where: Base-Base interactions energy: -471.784 where: short stacking energy: -196.020 Base-Backbone interact. energy: -0.685 local terms energy: -223.035712 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -55.370 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -579.985099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985099 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.639 local terms energy: -208.328951 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -41.880 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -566.496958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496958 (E_RNA) where: Base-Base interactions energy: -360.993 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.644 local terms energy: -204.860451 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -53.784 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -480.243213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.243213 (E_RNA) where: Base-Base interactions energy: -313.096 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.577 local terms energy: -166.570393 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -30.591 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -424.202327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.202327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.202327 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.973 local terms energy: -173.067595 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -21.351 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -271.677161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.677161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.677161 (E_RNA) where: Base-Base interactions energy: -131.429 where: short stacking energy: -74.306 Base-Backbone interact. energy: -0.901 local terms energy: -139.346658 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -12.385 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -278.309021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.309021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.309021 (E_RNA) where: Base-Base interactions energy: -137.058 where: short stacking energy: -70.803 Base-Backbone interact. energy: 0.390 local terms energy: -141.640665 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -8.305 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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -202.651809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.651809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.651809 (E_RNA) where: Base-Base interactions energy: -55.156 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.464 local terms energy: -147.032052 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -0.292 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: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -196.131524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.131524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.131524 (E_RNA) where: Base-Base interactions energy: -82.966 where: short stacking energy: -36.336 Base-Backbone interact. energy: 0.298 local terms energy: -113.463774 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: 8.397 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -695.233395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.233395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.233395 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -183.028 Base-Backbone interact. energy: -2.948 local terms energy: -244.964909 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -62.073 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: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -662.539059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.539059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.539059 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -186.654 Base-Backbone interact. energy: -1.664 local terms energy: -224.461303 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -590.471682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471682 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -184.043 Base-Backbone interact. energy: -1.484 local terms energy: -205.146886 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -57.465 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -542.389768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.389768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.389768 (E_RNA) where: Base-Base interactions energy: -335.642 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.861 local terms energy: -205.886364 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -44.951 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -496.794020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.794020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.794020 (E_RNA) where: Base-Base interactions energy: -293.773 where: short stacking energy: -141.173 Base-Backbone interact. energy: -0.753 local terms energy: -202.268242 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -34.606 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: 132 Temperature: 1.150000 Total energy: -415.954539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.954539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.954539 (E_RNA) where: Base-Base interactions energy: -225.858 where: short stacking energy: -97.128 Base-Backbone interact. energy: -0.648 local terms energy: -189.448142 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -32.944 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -336.619806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.619806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.619806 (E_RNA) where: Base-Base interactions energy: -188.832 where: short stacking energy: -102.421 Base-Backbone interact. energy: -2.033 local terms energy: -145.754073 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -14.065 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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -305.072611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.072611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.072611 (E_RNA) where: Base-Base interactions energy: -146.191 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.277 local terms energy: -158.604810 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -217.338056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.338056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.338056 (E_RNA) where: Base-Base interactions energy: -76.438 where: short stacking energy: -61.490 Base-Backbone interact. energy: 1.869 local terms energy: -142.768619 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -0.893 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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -181.525532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.525532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.525532 (E_RNA) where: Base-Base interactions energy: -58.736 where: short stacking energy: -43.942 Base-Backbone interact. energy: -0.885 local terms energy: -121.905146 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: 10.318 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -716.646597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.646597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.646597 (E_RNA) where: Base-Base interactions energy: -471.905 where: short stacking energy: -201.928 Base-Backbone interact. energy: -0.771 local terms energy: -243.970773 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -673.531660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.531660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.531660 (E_RNA) where: Base-Base interactions energy: -461.197 where: short stacking energy: -187.374 Base-Backbone interact. energy: 0.143 local terms energy: -212.478401 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -28.658 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -608.563854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.563854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.563854 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.896 local terms energy: -212.962484 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -56.028 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -516.493813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.493813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493813 (E_RNA) where: Base-Base interactions energy: -325.631 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.690 local terms energy: -190.172835 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -33.252 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -530.779839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.779839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.779839 (E_RNA) where: Base-Base interactions energy: -326.080 where: short stacking energy: -142.232 Base-Backbone interact. energy: -0.588 local terms energy: -204.112185 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -432.018551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.018551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.018551 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.511 local terms energy: -166.668076 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -326.124762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.124762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.124762 (E_RNA) where: Base-Base interactions energy: -161.030 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.283 local terms energy: -164.812056 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -20.740 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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -254.133861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.133861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.133861 (E_RNA) where: Base-Base interactions energy: -113.166 where: short stacking energy: -41.022 Base-Backbone interact. energy: -0.261 local terms energy: -140.707204 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: 7.197 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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -201.781914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.781914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.781914 (E_RNA) where: Base-Base interactions energy: -85.411 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.192 local terms energy: -116.179512 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: 5.037 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -189.729762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.729762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.729762 (E_RNA) where: Base-Base interactions energy: -67.038 where: short stacking energy: -57.221 Base-Backbone interact. energy: -0.953 local terms energy: -121.738311 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -20.451 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -719.681661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.681661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.681661 (E_RNA) where: Base-Base interactions energy: -479.506 where: short stacking energy: -214.069 Base-Backbone interact. energy: -0.440 local terms energy: -239.735812 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -67.636 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -655.789479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.789479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.789479 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -186.411 Base-Backbone interact. energy: -4.161 local terms energy: -203.980795 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -47.979 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -606.009491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.009491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009491 (E_RNA) where: Base-Base interactions energy: -384.125 where: short stacking energy: -176.794 Base-Backbone interact. energy: -0.443 local terms energy: -221.441686 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -536.420424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.420424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420424 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.885 local terms energy: -207.850412 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -38.893 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -538.904473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.904473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.904473 (E_RNA) where: Base-Base interactions energy: -331.480 where: short stacking energy: -169.466 Base-Backbone interact. energy: 2.249 local terms energy: -209.673057 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -435.566860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.566860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.566860 (E_RNA) where: Base-Base interactions energy: -269.182 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.279 local terms energy: -166.105925 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -28.307 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -284.482059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.482059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.482059 (E_RNA) where: Base-Base interactions energy: -136.344 where: short stacking energy: -73.708 Base-Backbone interact. energy: -2.226 local terms energy: -145.911413 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -3.659 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -353.623259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.623259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.623259 (E_RNA) where: Base-Base interactions energy: -198.452 where: short stacking energy: -97.644 Base-Backbone interact. energy: -1.263 local terms energy: -153.908152 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -20.318 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -222.862728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.862728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.862728 (E_RNA) where: Base-Base interactions energy: -83.519 where: short stacking energy: -74.456 Base-Backbone interact. energy: 0.785 local terms energy: -140.128594 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -176.352771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.352771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.352771 (E_RNA) where: Base-Base interactions energy: -39.279 where: short stacking energy: -35.980 Base-Backbone interact. energy: 0.094 local terms energy: -137.167305 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: 10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -688.387529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.387529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.387529 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -200.901 Base-Backbone interact. energy: -1.979 local terms energy: -233.031735 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -61.877 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -682.982327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.982327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.982327 (E_RNA) where: Base-Base interactions energy: -466.846 where: short stacking energy: -195.486 Base-Backbone interact. energy: -1.133 local terms energy: -215.003040 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -47.820 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -601.300583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.300583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.300583 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -171.493 Base-Backbone interact. energy: -1.300 local terms energy: -207.102525 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -42.936 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -533.979653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.979653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.979653 (E_RNA) where: Base-Base interactions energy: -335.463 where: short stacking energy: -140.427 Base-Backbone interact. energy: -1.667 local terms energy: -196.849670 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -37.099 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: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -541.055540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.055540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.055540 (E_RNA) where: Base-Base interactions energy: -339.804 where: short stacking energy: -164.139 Base-Backbone interact. energy: -1.016 local terms energy: -200.236349 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -467.777496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.777496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.777496 (E_RNA) where: Base-Base interactions energy: -293.384 where: short stacking energy: -146.090 Base-Backbone interact. energy: 1.399 local terms energy: -175.792653 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -256.439441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.439441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.439441 (E_RNA) where: Base-Base interactions energy: -99.794 where: short stacking energy: -70.511 Base-Backbone interact. energy: 0.735 local terms energy: -157.380709 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -1.665 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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -273.013468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.013468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.013468 (E_RNA) where: Base-Base interactions energy: -138.812 where: short stacking energy: -81.374 Base-Backbone interact. energy: 0.526 local terms energy: -134.726846 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -10.112 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -189.000937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.000937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.000937 (E_RNA) where: Base-Base interactions energy: -58.739 where: short stacking energy: -53.521 Base-Backbone interact. energy: 3.417 local terms energy: -133.678675 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: 6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -191.219019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.219019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.219019 (E_RNA) where: Base-Base interactions energy: -60.212 where: short stacking energy: -58.363 Base-Backbone interact. energy: 1.060 local terms energy: -132.066913 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -5.559 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -684.014567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.014567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.014567 (E_RNA) where: Base-Base interactions energy: -453.936 where: short stacking energy: -184.936 Base-Backbone interact. energy: -1.509 local terms energy: -228.569368 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -57.880 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -672.522074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.522074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.522074 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -185.956 Base-Backbone interact. energy: 0.059 local terms energy: -233.409481 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -51.037 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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -600.553751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.553751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553751 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -177.323 Base-Backbone interact. energy: -1.001 local terms energy: -212.750194 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -45.633 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: 136 Temperature: 1.050000 Total energy: -517.526690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.526690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526690 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -151.878 Base-Backbone interact. energy: -1.275 local terms energy: -193.558762 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -43.164 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -508.982382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.982382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.982382 (E_RNA) where: Base-Base interactions energy: -310.484 where: short stacking energy: -141.857 Base-Backbone interact. energy: 1.094 local terms energy: -199.592625 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -39.378 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -442.144511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.144511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.144511 (E_RNA) where: Base-Base interactions energy: -270.588 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.780 local terms energy: -170.775831 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -28.467 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -292.286291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.286291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.286291 (E_RNA) where: Base-Base interactions energy: -140.082 where: short stacking energy: -88.743 Base-Backbone interact. energy: -0.675 local terms energy: -151.529763 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -8.285 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -262.082614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.082614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082614 (E_RNA) where: Base-Base interactions energy: -129.275 where: short stacking energy: -85.922 Base-Backbone interact. energy: 0.248 local terms energy: -133.055630 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -187.943915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.943915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.943915 (E_RNA) where: Base-Base interactions energy: -53.402 where: short stacking energy: -39.308 Base-Backbone interact. energy: -1.461 local terms energy: -133.080899 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: 16.432 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -209.586363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.586363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.586363 (E_RNA) where: Base-Base interactions energy: -84.413 where: short stacking energy: -60.642 Base-Backbone interact. energy: -1.389 local terms energy: -123.784400 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.210 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: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -700.927853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.927853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.927853 (E_RNA) where: Base-Base interactions energy: -456.840 where: short stacking energy: -191.629 Base-Backbone interact. energy: -2.812 local terms energy: -241.276005 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -674.302367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.302367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.302367 (E_RNA) where: Base-Base interactions energy: -452.174 where: short stacking energy: -176.756 Base-Backbone interact. energy: -0.955 local terms energy: -221.172948 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -599.434985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434985 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.445 local terms energy: -218.173313 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -546.004938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.004938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.004938 (E_RNA) where: Base-Base interactions energy: -333.602 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.614 local terms energy: -211.788437 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -29.584 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: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -527.620319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.620319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.620319 (E_RNA) where: Base-Base interactions energy: -340.167 where: short stacking energy: -135.817 Base-Backbone interact. energy: -0.988 local terms energy: -186.465555 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -33.169 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: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -457.997824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.997824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.997824 (E_RNA) where: Base-Base interactions energy: -266.981 where: short stacking energy: -119.923 Base-Backbone interact. energy: -1.487 local terms energy: -189.529785 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -31.419 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -323.068138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.068138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.068138 (E_RNA) where: Base-Base interactions energy: -161.016 where: short stacking energy: -72.328 Base-Backbone interact. energy: 1.852 local terms energy: -163.904339 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -282.370500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.370500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.370500 (E_RNA) where: Base-Base interactions energy: -152.830 where: short stacking energy: -79.770 Base-Backbone interact. energy: 1.370 local terms energy: -130.910559 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: 3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -214.688846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.688846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.688846 (E_RNA) where: Base-Base interactions energy: -67.748 where: short stacking energy: -67.238 Base-Backbone interact. energy: 2.380 local terms energy: -149.319920 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -7.623 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -180.480617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.480617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.480617 (E_RNA) where: Base-Base interactions energy: -54.576 where: short stacking energy: -46.982 Base-Backbone interact. energy: -0.807 local terms energy: -125.097949 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: 6.882 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -708.054412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.054412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.054412 (E_RNA) where: Base-Base interactions energy: -470.812 where: short stacking energy: -195.268 Base-Backbone interact. energy: -1.093 local terms energy: -236.149664 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -692.933637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.933637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.933637 (E_RNA) where: Base-Base interactions energy: -456.609 where: short stacking energy: -194.318 Base-Backbone interact. energy: -2.449 local terms energy: -233.875206 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -58.370 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -607.869140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.869140 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.723 local terms energy: -208.955432 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -48.788 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -525.507665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.507665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.507665 (E_RNA) where: Base-Base interactions energy: -319.067 where: short stacking energy: -145.630 Base-Backbone interact. energy: -2.186 local terms energy: -204.254972 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -494.357528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.357528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.357528 (E_RNA) where: Base-Base interactions energy: -299.875 where: short stacking energy: -142.208 Base-Backbone interact. energy: -1.653 local terms energy: -192.829385 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -492.298482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.298482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.298482 (E_RNA) where: Base-Base interactions energy: -302.169 where: short stacking energy: -137.544 Base-Backbone interact. energy: -2.920 local terms energy: -187.210409 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -34.711 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: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -289.791123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.791123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.791123 (E_RNA) where: Base-Base interactions energy: -153.417 where: short stacking energy: -66.759 Base-Backbone interact. energy: 2.751 local terms energy: -139.125137 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -22.075 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -277.598580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.598580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.598580 (E_RNA) where: Base-Base interactions energy: -135.968 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.789 local terms energy: -140.841547 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -199.501920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.501920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.501920 (E_RNA) where: Base-Base interactions energy: -71.092 where: short stacking energy: -55.651 Base-Backbone interact. energy: -0.617 local terms energy: -127.792587 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: 3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -180.894447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.894447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.894447 (E_RNA) where: Base-Base interactions energy: -52.994 where: short stacking energy: -42.615 Base-Backbone interact. energy: 2.752 local terms energy: -130.651994 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: 2.872 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: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -725.691207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.691207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.691207 (E_RNA) where: Base-Base interactions energy: -491.508 where: short stacking energy: -213.691 Base-Backbone interact. energy: -2.481 local terms energy: -231.702114 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -60.427 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -677.069154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.069154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.069154 (E_RNA) where: Base-Base interactions energy: -461.432 where: short stacking energy: -204.160 Base-Backbone interact. energy: -1.266 local terms energy: -214.370847 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -56.720 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -592.637921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637921 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.836 local terms energy: -209.506388 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -44.823 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: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -527.458738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.458738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458738 (E_RNA) where: Base-Base interactions energy: -328.551 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.957 local terms energy: -197.950029 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -40.859 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: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -526.985123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.985123 (E_RNA) where: Base-Base interactions energy: -344.893 where: short stacking energy: -168.136 Base-Backbone interact. energy: 0.198 local terms energy: -182.291069 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -53.405 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -456.884589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.884589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.884589 (E_RNA) where: Base-Base interactions energy: -280.031 where: short stacking energy: -138.706 Base-Backbone interact. energy: -2.302 local terms energy: -174.551029 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -35.091 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: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -250.595567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.595567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.595567 (E_RNA) where: Base-Base interactions energy: -102.623 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.775 local terms energy: -147.197232 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -0.043 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -211.469798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.469798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.469798 (E_RNA) where: Base-Base interactions energy: -63.840 where: short stacking energy: -48.389 Base-Backbone interact. energy: -0.632 local terms energy: -146.998700 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: 4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -276.237226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.237226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.237226 (E_RNA) where: Base-Base interactions energy: -127.103 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.294 local terms energy: -148.840089 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -3.365 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: 139 Temperature: 1.350000 Total energy: -192.800691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.800691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.800691 (E_RNA) where: Base-Base interactions energy: -76.957 where: short stacking energy: -63.981 Base-Backbone interact. energy: -1.223 local terms energy: -114.620938 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: 4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -722.705946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.705946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.705946 (E_RNA) where: Base-Base interactions energy: -470.425 where: short stacking energy: -204.402 Base-Backbone interact. energy: -1.251 local terms energy: -251.029443 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -642.315908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.315908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.315908 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -192.017 Base-Backbone interact. energy: -1.202 local terms energy: -224.130737 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -55.435 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -588.687511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687511 (E_RNA) where: Base-Base interactions energy: -366.671 where: short stacking energy: -168.131 Base-Backbone interact. energy: -1.154 local terms energy: -220.862126 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -54.033 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -538.168222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.168222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.168222 (E_RNA) where: Base-Base interactions energy: -346.845 where: short stacking energy: -151.082 Base-Backbone interact. energy: 1.948 local terms energy: -193.270963 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -43.073 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: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -527.573649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.573649 (E_RNA) where: Base-Base interactions energy: -331.308 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.394 local terms energy: -195.871720 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.390 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -428.820104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.820104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.820104 (E_RNA) where: Base-Base interactions energy: -250.624 where: short stacking energy: -120.036 Base-Backbone interact. energy: -0.223 local terms energy: -177.973072 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -30.941 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -288.812754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.812754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.812754 (E_RNA) where: Base-Base interactions energy: -156.490 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.563 local terms energy: -131.760160 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -18.628 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -237.840167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.840167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.840167 (E_RNA) where: Base-Base interactions energy: -87.948 where: short stacking energy: -78.611 Base-Backbone interact. energy: -1.203 local terms energy: -148.689581 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -260.109992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.109992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.109992 (E_RNA) where: Base-Base interactions energy: -127.401 where: short stacking energy: -69.142 Base-Backbone interact. energy: -0.836 local terms energy: -131.873031 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -194.629956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.629956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.629956 (E_RNA) where: Base-Base interactions energy: -68.106 where: short stacking energy: -50.411 Base-Backbone interact. energy: -0.111 local terms energy: -126.412658 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -719.869381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.869381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.869381 (E_RNA) where: Base-Base interactions energy: -482.788 where: short stacking energy: -210.163 Base-Backbone interact. energy: 1.455 local terms energy: -238.536030 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -64.666 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -656.570321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.570321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.570321 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -167.149 Base-Backbone interact. energy: -1.439 local terms energy: -220.571371 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -58.582 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -613.959207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.959207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.959207 (E_RNA) where: Base-Base interactions energy: -403.287 where: short stacking energy: -178.199 Base-Backbone interact. energy: -0.445 local terms energy: -210.227450 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -46.210 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -546.580134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580134 (E_RNA) where: Base-Base interactions energy: -356.532 where: short stacking energy: -158.730 Base-Backbone interact. energy: 0.909 local terms energy: -190.957073 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -41.340 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -510.087312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.087312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.087312 (E_RNA) where: Base-Base interactions energy: -315.138 where: short stacking energy: -152.799 Base-Backbone interact. energy: 0.173 local terms energy: -195.122705 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -41.034 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: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -396.457747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.457747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.457747 (E_RNA) where: Base-Base interactions energy: -216.344 where: short stacking energy: -116.850 Base-Backbone interact. energy: 1.566 local terms energy: -181.680359 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -28.708 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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -312.553176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.553176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.553176 (E_RNA) where: Base-Base interactions energy: -143.950 where: short stacking energy: -90.355 Base-Backbone interact. energy: -1.130 local terms energy: -167.472927 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -260.314738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.314738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.314738 (E_RNA) where: Base-Base interactions energy: -123.107 where: short stacking energy: -87.855 Base-Backbone interact. energy: -1.026 local terms energy: -136.182411 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -210.331829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.331829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.331829 (E_RNA) where: Base-Base interactions energy: -79.748 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.269 local terms energy: -130.314884 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -26.453 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -191.334165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.334165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.334165 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -63.908 Base-Backbone interact. energy: -1.447 local terms energy: -105.019475 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -0.116 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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -711.592789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.592789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.592789 (E_RNA) where: Base-Base interactions energy: -484.912 where: short stacking energy: -191.760 Base-Backbone interact. energy: -1.215 local terms energy: -225.465891 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -61.303 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -655.152885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.152885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.152885 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -191.841 Base-Backbone interact. energy: -1.597 local terms energy: -230.915574 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -611.846881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.846881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846881 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -168.445 Base-Backbone interact. energy: -1.623 local terms energy: -207.988012 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -49.013 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -531.468278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.468278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.468278 (E_RNA) where: Base-Base interactions energy: -339.860 where: short stacking energy: -164.309 Base-Backbone interact. energy: 2.301 local terms energy: -193.909369 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.502 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -522.015131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.015131 (E_RNA) where: Base-Base interactions energy: -335.140 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.997 local terms energy: -185.877243 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -45.025 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -400.031059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.031059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.031059 (E_RNA) where: Base-Base interactions energy: -236.799 where: short stacking energy: -109.613 Base-Backbone interact. energy: -0.401 local terms energy: -162.830413 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -20.860 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -291.533748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.533748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.533748 (E_RNA) where: Base-Base interactions energy: -134.904 where: short stacking energy: -70.682 Base-Backbone interact. energy: -1.085 local terms energy: -155.544963 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -207.191259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.191259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.191259 (E_RNA) where: Base-Base interactions energy: -79.954 where: short stacking energy: -45.684 Base-Backbone interact. energy: -1.718 local terms energy: -125.519096 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.621 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -208.519110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.519110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.519110 (E_RNA) where: Base-Base interactions energy: -86.749 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.762 local terms energy: -121.007869 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -1.918 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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -189.407877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.407877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.407877 (E_RNA) where: Base-Base interactions energy: -75.868 where: short stacking energy: -46.254 Base-Backbone interact. energy: 2.211 local terms energy: -115.750568 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: 12.022 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -706.385834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.385834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.385834 (E_RNA) where: Base-Base interactions energy: -468.007 where: short stacking energy: -198.434 Base-Backbone interact. energy: -4.316 local terms energy: -234.063503 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -651.812699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.812699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.812699 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -184.153 Base-Backbone interact. energy: -0.631 local terms energy: -218.521294 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -54.184 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -592.447857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.447857 (E_RNA) where: Base-Base interactions energy: -386.473 where: short stacking energy: -175.009 Base-Backbone interact. energy: 0.514 local terms energy: -206.489161 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -546.775735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.775735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.775735 (E_RNA) where: Base-Base interactions energy: -343.652 where: short stacking energy: -163.461 Base-Backbone interact. energy: -1.465 local terms energy: -201.658469 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.284 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -532.914500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.914500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.914500 (E_RNA) where: Base-Base interactions energy: -316.273 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.526 local terms energy: -216.116081 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.551 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: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -451.555039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.555039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.555039 (E_RNA) where: Base-Base interactions energy: -255.515 where: short stacking energy: -126.644 Base-Backbone interact. energy: -1.446 local terms energy: -194.594069 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -270.683991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.683991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.683991 (E_RNA) where: Base-Base interactions energy: -115.518 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.503 local terms energy: -154.663267 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -4.668 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -241.933952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.933952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.933952 (E_RNA) where: Base-Base interactions energy: -85.306 where: short stacking energy: -75.038 Base-Backbone interact. energy: -1.603 local terms energy: -155.024659 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -197.677609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.677609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.677609 (E_RNA) where: Base-Base interactions energy: -63.691 where: short stacking energy: -37.574 Base-Backbone interact. energy: -0.365 local terms energy: -133.622413 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: 10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -205.335955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.335955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.335955 (E_RNA) where: Base-Base interactions energy: -69.853 where: short stacking energy: -52.583 Base-Backbone interact. energy: 5.356 local terms energy: -140.838760 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -697.377130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.377130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.377130 (E_RNA) where: Base-Base interactions energy: -457.694 where: short stacking energy: -184.574 Base-Backbone interact. energy: -0.565 local terms energy: -239.117689 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -34.328 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -639.259145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.259145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.259145 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -176.024 Base-Backbone interact. energy: -1.184 local terms energy: -215.388257 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -50.898 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: 144 Temperature: 1.000000 Total energy: -582.750673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.750673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750673 (E_RNA) where: Base-Base interactions energy: -355.644 where: short stacking energy: -176.260 Base-Backbone interact. energy: -0.513 local terms energy: -226.593724 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -50.815 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -582.976901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.976901 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.743 local terms energy: -215.721057 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -51.361 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -471.816448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.816448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.816448 (E_RNA) where: Base-Base interactions energy: -283.045 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.090 local terms energy: -188.681513 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -485.257803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.257803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.257803 (E_RNA) where: Base-Base interactions energy: -316.229 where: short stacking energy: -149.760 Base-Backbone interact. energy: 0.045 local terms energy: -169.074169 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -40.562 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: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -262.847945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.847945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.847945 (E_RNA) where: Base-Base interactions energy: -116.960 where: short stacking energy: -79.989 Base-Backbone interact. energy: -1.136 local terms energy: -144.752258 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.887 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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -209.835740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.835740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.835740 (E_RNA) where: Base-Base interactions energy: -62.372 where: short stacking energy: -55.427 Base-Backbone interact. energy: -1.767 local terms energy: -145.696097 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -3.699 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: 144 Temperature: 1.300000 Total energy: -207.948950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.948950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.948950 (E_RNA) where: Base-Base interactions energy: -64.873 where: short stacking energy: -53.096 Base-Backbone interact. energy: 0.546 local terms energy: -143.622784 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -5.093 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -185.341631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.341631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.341631 (E_RNA) where: Base-Base interactions energy: -62.194 where: short stacking energy: -43.781 Base-Backbone interact. energy: -1.224 local terms energy: -121.923943 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: 13.865 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -699.030925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.030925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.030925 (E_RNA) where: Base-Base interactions energy: -477.131 where: short stacking energy: -199.732 Base-Backbone interact. energy: -1.712 local terms energy: -220.187550 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -656.142265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.142265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.142265 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -178.535 Base-Backbone interact. energy: -1.667 local terms energy: -234.269086 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -60.850 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: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -610.705278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.705278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.705278 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -177.768 Base-Backbone interact. energy: -1.163 local terms energy: -225.514065 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -59.354 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: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -582.506466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506466 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -166.700 Base-Backbone interact. energy: 0.615 local terms energy: -205.850705 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -440.258236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.258236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.258236 (E_RNA) where: Base-Base interactions energy: -269.359 where: short stacking energy: -127.747 Base-Backbone interact. energy: -0.812 local terms energy: -170.086416 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -452.345591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.345591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.345591 (E_RNA) where: Base-Base interactions energy: -275.612 where: short stacking energy: -127.624 Base-Backbone interact. energy: -1.641 local terms energy: -175.092947 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -34.881 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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -261.875586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.875586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.875586 (E_RNA) where: Base-Base interactions energy: -111.870 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.379 local terms energy: -149.626644 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -11.820 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -229.377942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.377942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.377942 (E_RNA) where: Base-Base interactions energy: -94.238 where: short stacking energy: -54.520 Base-Backbone interact. energy: 0.065 local terms energy: -135.205401 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -2.758 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -202.746022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.746022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.746022 (E_RNA) where: Base-Base interactions energy: -56.184 where: short stacking energy: -39.261 Base-Backbone interact. energy: 2.159 local terms energy: -148.720751 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -189.062276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.062276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.062276 (E_RNA) where: Base-Base interactions energy: -63.138 where: short stacking energy: -50.306 Base-Backbone interact. energy: -1.653 local terms energy: -124.270796 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: 10.319 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -703.240642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.240642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.240642 (E_RNA) where: Base-Base interactions energy: -477.751 where: short stacking energy: -203.934 Base-Backbone interact. energy: 0.365 local terms energy: -225.855525 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -56.064 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -653.952119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.952119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.952119 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -200.917 Base-Backbone interact. energy: -1.346 local terms energy: -236.327312 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -59.802 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -604.686348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.686348 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -178.368 Base-Backbone interact. energy: -0.507 local terms energy: -198.372506 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -54.971 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -569.534905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.534905 (E_RNA) where: Base-Base interactions energy: -342.461 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.442 local terms energy: -226.631634 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -55.810 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -485.031546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.031546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.031546 (E_RNA) where: Base-Base interactions energy: -304.246 where: short stacking energy: -128.868 Base-Backbone interact. energy: 1.500 local terms energy: -182.285559 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -31.927 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -428.977089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.977089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.977089 (E_RNA) where: Base-Base interactions energy: -252.470 where: short stacking energy: -114.549 Base-Backbone interact. energy: -1.837 local terms energy: -174.669506 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -22.033 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -216.967206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.967206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.967206 (E_RNA) where: Base-Base interactions energy: -66.211 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.517 local terms energy: -150.240023 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: 7.509 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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -249.177633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.177633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.177633 (E_RNA) where: Base-Base interactions energy: -108.439 where: short stacking energy: -61.524 Base-Backbone interact. energy: 5.488 local terms energy: -146.226918 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -10.004 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: 146 Temperature: 1.300000 Total energy: -192.304231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.304231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.304231 (E_RNA) where: Base-Base interactions energy: -70.283 where: short stacking energy: -54.074 Base-Backbone interact. energy: 4.890 local terms energy: -126.910351 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: 3.657 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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -185.972039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.972039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.972039 (E_RNA) where: Base-Base interactions energy: -64.671 where: short stacking energy: -47.657 Base-Backbone interact. energy: -0.928 local terms energy: -120.372811 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: 1.348 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: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -715.625519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.625519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.625519 (E_RNA) where: Base-Base interactions energy: -480.346 where: short stacking energy: -209.741 Base-Backbone interact. energy: -1.748 local terms energy: -233.530785 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -65.002 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -677.723570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.723570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.723570 (E_RNA) where: Base-Base interactions energy: -461.710 where: short stacking energy: -202.819 Base-Backbone interact. energy: -1.638 local terms energy: -214.376076 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -66.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -639.913515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.913515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.913515 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -189.047 Base-Backbone interact. energy: -1.602 local terms energy: -226.894011 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -61.518 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -550.818382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.818382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818382 (E_RNA) where: Base-Base interactions energy: -352.144 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.500 local terms energy: -198.173807 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -40.376 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -527.622410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.622410 (E_RNA) where: Base-Base interactions energy: -337.539 where: short stacking energy: -143.389 Base-Backbone interact. energy: -1.376 local terms energy: -188.706899 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -37.676 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -444.548396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.548396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.548396 (E_RNA) where: Base-Base interactions energy: -273.482 where: short stacking energy: -128.643 Base-Backbone interact. energy: -1.827 local terms energy: -169.239659 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -32.521 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: 147 Temperature: 1.200000 Total energy: -233.659545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.659545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.659545 (E_RNA) where: Base-Base interactions energy: -100.768 where: short stacking energy: -57.433 Base-Backbone interact. energy: 0.155 local terms energy: -133.046504 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: 8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -303.580740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.580740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.580740 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.601 local terms energy: -138.976742 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -211.797962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.797962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.797962 (E_RNA) where: Base-Base interactions energy: -91.910 where: short stacking energy: -57.518 Base-Backbone interact. energy: -1.977 local terms energy: -117.911283 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -196.365992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.365992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.365992 (E_RNA) where: Base-Base interactions energy: -52.390 where: short stacking energy: -50.827 Base-Backbone interact. energy: -1.935 local terms energy: -142.041054 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -717.188932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.188932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.188932 (E_RNA) where: Base-Base interactions energy: -487.244 where: short stacking energy: -197.339 Base-Backbone interact. energy: 0.729 local terms energy: -230.674288 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -695.360551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.360551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.360551 (E_RNA) where: Base-Base interactions energy: -449.743 where: short stacking energy: -178.525 Base-Backbone interact. energy: -2.038 local terms energy: -243.579097 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -60.082 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -627.725876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.725876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.725876 (E_RNA) where: Base-Base interactions energy: -399.567 where: short stacking energy: -182.817 Base-Backbone interact. energy: -3.119 local terms energy: -225.039960 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -57.251 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -557.951720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.951720 (E_RNA) where: Base-Base interactions energy: -359.688 where: short stacking energy: -163.374 Base-Backbone interact. energy: 0.268 local terms energy: -198.531522 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -40.752 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -511.409913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.409913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.409913 (E_RNA) where: Base-Base interactions energy: -325.775 where: short stacking energy: -129.960 Base-Backbone interact. energy: -1.534 local terms energy: -184.100800 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -39.824 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: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -454.742454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.742454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.742454 (E_RNA) where: Base-Base interactions energy: -272.247 where: short stacking energy: -119.734 Base-Backbone interact. energy: -1.360 local terms energy: -181.135494 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -27.858 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -230.922601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.922601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.922601 (E_RNA) where: Base-Base interactions energy: -98.201 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.522 local terms energy: -132.199410 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -3.247 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -237.108308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.108308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.108308 (E_RNA) where: Base-Base interactions energy: -99.534 where: short stacking energy: -62.034 Base-Backbone interact. energy: -0.657 local terms energy: -136.916795 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: 7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -201.858767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.858767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.858767 (E_RNA) where: Base-Base interactions energy: -71.797 where: short stacking energy: -41.260 Base-Backbone interact. energy: -0.529 local terms energy: -129.533226 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: 12.606 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -179.923757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.923757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.923757 (E_RNA) where: Base-Base interactions energy: -54.596 where: short stacking energy: -41.249 Base-Backbone interact. energy: 1.577 local terms energy: -126.905385 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: 3.878 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: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -715.229938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.229938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.229938 (E_RNA) where: Base-Base interactions energy: -475.946 where: short stacking energy: -217.941 Base-Backbone interact. energy: -4.052 local terms energy: -235.232166 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -69.113 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -667.320883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.320883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.320883 (E_RNA) where: Base-Base interactions energy: -452.278 where: short stacking energy: -191.764 Base-Backbone interact. energy: -1.455 local terms energy: -213.587977 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -601.369922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.369922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369922 (E_RNA) where: Base-Base interactions energy: -383.125 where: short stacking energy: -181.673 Base-Backbone interact. energy: -0.662 local terms energy: -217.582699 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -56.696 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -531.336130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.336130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336130 (E_RNA) where: Base-Base interactions energy: -332.556 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.343 local terms energy: -198.436740 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -43.953 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -534.935294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.935294 (E_RNA) where: Base-Base interactions energy: -342.062 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.772 local terms energy: -192.101733 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.988 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: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -476.468903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.468903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468903 (E_RNA) where: Base-Base interactions energy: -296.847 where: short stacking energy: -125.603 Base-Backbone interact. energy: -1.439 local terms energy: -178.182890 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -31.296 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -240.974611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.974611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.974611 (E_RNA) where: Base-Base interactions energy: -103.280 where: short stacking energy: -93.863 Base-Backbone interact. energy: -0.600 local terms energy: -137.094587 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -8.328 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -252.040088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.040088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.040088 (E_RNA) where: Base-Base interactions energy: -107.952 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.411 local terms energy: -143.677060 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -1.976 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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -233.734419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.734419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.734419 (E_RNA) where: Base-Base interactions energy: -107.996 where: short stacking energy: -68.092 Base-Backbone interact. energy: 1.160 local terms energy: -126.898981 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: 3.495 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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -178.120671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.120671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.120671 (E_RNA) where: Base-Base interactions energy: -59.692 where: short stacking energy: -45.748 Base-Backbone interact. energy: -0.782 local terms energy: -117.646410 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: 6.546 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: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -692.937743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.937743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.937743 (E_RNA) where: Base-Base interactions energy: -454.719 where: short stacking energy: -200.067 Base-Backbone interact. energy: -0.841 local terms energy: -237.378510 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -658.417047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.417047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.417047 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -186.454 Base-Backbone interact. energy: -1.040 local terms energy: -228.652689 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -60.388 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -620.386096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.386096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.386096 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -169.044 Base-Backbone interact. energy: 0.180 local terms energy: -223.078926 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -52.808 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -522.775866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.775866 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -143.631 Base-Backbone interact. energy: 0.912 local terms energy: -207.034954 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -47.213 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: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -542.853217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.853217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.853217 (E_RNA) where: Base-Base interactions energy: -345.344 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.791 local terms energy: -196.717895 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -499.680296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.680296 (E_RNA) where: Base-Base interactions energy: -323.674 where: short stacking energy: -128.949 Base-Backbone interact. energy: -1.668 local terms energy: -174.338237 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.158 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -278.887306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.887306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.887306 (E_RNA) where: Base-Base interactions energy: -134.810 where: short stacking energy: -69.150 Base-Backbone interact. energy: -0.471 local terms energy: -143.605535 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -2.567 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -218.600403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.600403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.600403 (E_RNA) where: Base-Base interactions energy: -73.831 where: short stacking energy: -48.808 Base-Backbone interact. energy: -0.446 local terms energy: -144.323574 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -202.645468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.645468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.645468 (E_RNA) where: Base-Base interactions energy: -79.957 where: short stacking energy: -54.018 Base-Backbone interact. energy: 5.710 local terms energy: -128.398717 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -194.382976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.382976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.382976 (E_RNA) where: Base-Base interactions energy: -73.610 where: short stacking energy: -63.287 Base-Backbone interact. energy: -1.001 local terms energy: -119.771746 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: 8.686 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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -700.356805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.356805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.356805 (E_RNA) where: Base-Base interactions energy: -451.836 where: short stacking energy: -211.386 Base-Backbone interact. energy: -1.387 local terms energy: -247.134281 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -62.348 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -612.635552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.635552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.635552 (E_RNA) where: Base-Base interactions energy: -393.998 where: short stacking energy: -177.651 Base-Backbone interact. energy: 0.914 local terms energy: -219.551194 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -643.826903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.826903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.826903 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -189.355 Base-Backbone interact. energy: -1.667 local terms energy: -218.584047 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -61.732 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -551.443593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.443593 (E_RNA) where: Base-Base interactions energy: -347.125 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.187 local terms energy: -204.131798 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -48.356 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: 151 Temperature: 1.100000 Total energy: -441.476800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.476800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.476800 (E_RNA) where: Base-Base interactions energy: -285.408 where: short stacking energy: -106.166 Base-Backbone interact. energy: -1.746 local terms energy: -154.322047 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -20.047 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -486.044624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.044624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.044624 (E_RNA) where: Base-Base interactions energy: -296.047 where: short stacking energy: -130.070 Base-Backbone interact. energy: 0.591 local terms energy: -190.589311 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -39.154 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -321.140940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.140940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.140940 (E_RNA) where: Base-Base interactions energy: -150.044 where: short stacking energy: -98.913 Base-Backbone interact. energy: -1.632 local terms energy: -169.465633 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -13.308 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: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -212.302619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.302619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.302619 (E_RNA) where: Base-Base interactions energy: -69.853 where: short stacking energy: -47.146 Base-Backbone interact. energy: -1.427 local terms energy: -141.022397 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -208.886757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.886757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.886757 (E_RNA) where: Base-Base interactions energy: -65.314 where: short stacking energy: -58.101 Base-Backbone interact. energy: -0.822 local terms energy: -142.750809 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -3.030 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -183.818420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.818420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.818420 (E_RNA) where: Base-Base interactions energy: -48.487 where: short stacking energy: -48.174 Base-Backbone interact. energy: -0.661 local terms energy: -134.669948 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -0.308 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -712.374890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.374890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.374890 (E_RNA) where: Base-Base interactions energy: -470.231 where: short stacking energy: -197.742 Base-Backbone interact. energy: -2.302 local terms energy: -239.841409 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -63.398 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -635.000332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.000332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.000332 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -183.143 Base-Backbone interact. energy: -0.091 local terms energy: -236.487996 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -615.627425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.627425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.627425 (E_RNA) where: Base-Base interactions energy: -391.274 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.491 local terms energy: -223.862569 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -57.173 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: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -590.389783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.389783 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -177.210 Base-Backbone interact. energy: 1.885 local terms energy: -197.696728 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -531.362668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.362668 (E_RNA) where: Base-Base interactions energy: -329.159 where: short stacking energy: -156.361 Base-Backbone interact. energy: -1.111 local terms energy: -201.092025 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -48.054 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -416.898403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.898403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.898403 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -114.620 Base-Backbone interact. energy: -1.553 local terms energy: -173.542427 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -29.619 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -312.759510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.759510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.759510 (E_RNA) where: Base-Base interactions energy: -141.923 where: short stacking energy: -88.552 Base-Backbone interact. energy: -1.041 local terms energy: -169.795086 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -15.049 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -257.568621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.568621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.568621 (E_RNA) where: Base-Base interactions energy: -112.664 where: short stacking energy: -71.341 Base-Backbone interact. energy: -0.374 local terms energy: -144.530607 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -8.788 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -192.690806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.690806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.690806 (E_RNA) where: Base-Base interactions energy: -72.532 where: short stacking energy: -65.384 Base-Backbone interact. energy: 0.722 local terms energy: -120.880804 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: 3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -189.089154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.089154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.089154 (E_RNA) where: Base-Base interactions energy: -68.187 where: short stacking energy: -44.661 Base-Backbone interact. energy: -1.289 local terms energy: -119.613843 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: 10.789 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -699.928429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.928429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.928429 (E_RNA) where: Base-Base interactions energy: -474.330 where: short stacking energy: -197.726 Base-Backbone interact. energy: -1.272 local terms energy: -224.326583 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -59.576 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -618.312026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.312026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.312026 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -166.075 Base-Backbone interact. energy: -1.445 local terms energy: -221.981258 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -49.606 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -635.580384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.580384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.580384 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.193 local terms energy: -221.812080 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -576.344203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344203 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.990 local terms energy: -219.650716 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -57.878 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -529.258816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.258816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258816 (E_RNA) where: Base-Base interactions energy: -329.465 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.838 local terms energy: -198.955599 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -390.997813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.997813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997813 (E_RNA) where: Base-Base interactions energy: -215.334 where: short stacking energy: -123.032 Base-Backbone interact. energy: -0.575 local terms energy: -175.089174 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -315.532414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.532414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.532414 (E_RNA) where: Base-Base interactions energy: -171.642 where: short stacking energy: -94.834 Base-Backbone interact. energy: 1.076 local terms energy: -144.965967 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -202.016368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.016368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.016368 (E_RNA) where: Base-Base interactions energy: -74.913 where: short stacking energy: -60.931 Base-Backbone interact. energy: 1.310 local terms energy: -128.413874 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: 0.018 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: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -260.977379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977379 (E_RNA) where: Base-Base interactions energy: -116.903 where: short stacking energy: -53.562 Base-Backbone interact. energy: -3.294 local terms energy: -140.779893 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: 12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -197.351386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.351386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.351386 (E_RNA) where: Base-Base interactions energy: -66.927 where: short stacking energy: -50.813 Base-Backbone interact. energy: -1.625 local terms energy: -128.798610 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: 0.884 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: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -685.102151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.102151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.102151 (E_RNA) where: Base-Base interactions energy: -453.226 where: short stacking energy: -205.021 Base-Backbone interact. energy: 3.385 local terms energy: -235.261496 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -63.587 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -625.383074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.383074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.383074 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -185.318 Base-Backbone interact. energy: -2.008 local terms energy: -216.559559 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -648.978310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.978310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.978310 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -192.743 Base-Backbone interact. energy: -1.644 local terms energy: -219.320009 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -52.743 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -597.448132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.448132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.448132 (E_RNA) where: Base-Base interactions energy: -384.221 where: short stacking energy: -158.164 Base-Backbone interact. energy: 0.050 local terms energy: -213.276347 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -507.090656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.090656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.090656 (E_RNA) where: Base-Base interactions energy: -316.636 where: short stacking energy: -134.943 Base-Backbone interact. energy: -1.459 local terms energy: -188.996315 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -41.996 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -348.594821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.594821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.594821 (E_RNA) where: Base-Base interactions energy: -184.100 where: short stacking energy: -78.938 Base-Backbone interact. energy: 0.062 local terms energy: -164.556675 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -294.932345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.932345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.932345 (E_RNA) where: Base-Base interactions energy: -126.704 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.944 local terms energy: -167.284750 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -12.123 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: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -216.267627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.267627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.267627 (E_RNA) where: Base-Base interactions energy: -79.064 where: short stacking energy: -71.079 Base-Backbone interact. energy: -1.643 local terms energy: -135.560637 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -2.257 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: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -185.491897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.491897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.491897 (E_RNA) where: Base-Base interactions energy: -63.468 where: short stacking energy: -59.602 Base-Backbone interact. energy: -0.893 local terms energy: -121.130602 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -244.626345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.626345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.626345 (E_RNA) where: Base-Base interactions energy: -114.266 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.777 local terms energy: -129.583398 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -17.396 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -678.647810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.647810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.647810 (E_RNA) where: Base-Base interactions energy: -458.370 where: short stacking energy: -188.913 Base-Backbone interact. energy: 3.732 local terms energy: -224.010526 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -33.005 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -650.387611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.387611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.387611 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -187.618 Base-Backbone interact. energy: -2.550 local terms energy: -227.031249 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -615.417147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.417147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.417147 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -186.117 Base-Backbone interact. energy: -0.779 local terms energy: -213.674972 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -54.474 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -584.939312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939312 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.922 local terms energy: -217.095850 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -51.379 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -518.698173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.698173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.698173 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.538 local terms energy: -192.043606 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -32.983 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -341.991150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.991150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.991150 (E_RNA) where: Base-Base interactions energy: -201.435 where: short stacking energy: -95.389 Base-Backbone interact. energy: 1.048 local terms energy: -141.604361 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -298.657533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.657533 (E_RNA) where: Base-Base interactions energy: -157.834 where: short stacking energy: -85.301 Base-Backbone interact. energy: -1.050 local terms energy: -139.773377 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -9.772 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: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -201.802669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.802669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.802669 (E_RNA) where: Base-Base interactions energy: -66.220 where: short stacking energy: -51.755 Base-Backbone interact. energy: 1.142 local terms energy: -136.724269 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -26.565 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -217.217505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.217505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.217505 (E_RNA) where: Base-Base interactions energy: -96.750 where: short stacking energy: -69.281 Base-Backbone interact. energy: -1.111 local terms energy: -119.356472 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -230.030960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.030960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.030960 (E_RNA) where: Base-Base interactions energy: -101.000 where: short stacking energy: -55.558 Base-Backbone interact. energy: -0.647 local terms energy: -128.383879 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: 4.216 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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -696.603868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.603868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.603868 (E_RNA) where: Base-Base interactions energy: -453.812 where: short stacking energy: -195.447 Base-Backbone interact. energy: -0.725 local terms energy: -242.067021 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -648.487001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.487001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.487001 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -193.816 Base-Backbone interact. energy: -1.772 local terms energy: -221.427004 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -54.088 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: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -621.922665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.922665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.922665 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -184.301 Base-Backbone interact. energy: 2.419 local terms energy: -205.163197 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -566.943603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943603 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -168.697 Base-Backbone interact. energy: 1.342 local terms energy: -202.439776 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.051 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -518.959498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.959498 (E_RNA) where: Base-Base interactions energy: -310.444 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.636 local terms energy: -207.879320 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -30.682 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -326.077740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.077740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.077740 (E_RNA) where: Base-Base interactions energy: -179.806 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.977 local terms energy: -145.294615 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -17.637 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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -273.996660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.996660 (E_RNA) where: Base-Base interactions energy: -116.292 where: short stacking energy: -86.843 Base-Backbone interact. energy: -1.238 local terms energy: -156.467180 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -10.961 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -244.731961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.731961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.731961 (E_RNA) where: Base-Base interactions energy: -101.192 where: short stacking energy: -76.910 Base-Backbone interact. energy: 0.551 local terms energy: -144.091578 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -4.404 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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -277.377325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.377325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.377325 (E_RNA) where: Base-Base interactions energy: -133.713 where: short stacking energy: -84.361 Base-Backbone interact. energy: 2.344 local terms energy: -146.008908 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: 0.583 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -197.159613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.159613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.159613 (E_RNA) where: Base-Base interactions energy: -68.996 where: short stacking energy: -40.309 Base-Backbone interact. energy: -0.251 local terms energy: -127.912537 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -19.373 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -695.333094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.333094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.333094 (E_RNA) where: Base-Base interactions energy: -448.532 where: short stacking energy: -192.782 Base-Backbone interact. energy: 1.456 local terms energy: -248.257535 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -652.832179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.832179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.832179 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -186.969 Base-Backbone interact. energy: -2.574 local terms energy: -231.247131 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -629.752646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.752646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.752646 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -183.201 Base-Backbone interact. energy: 1.317 local terms energy: -221.197191 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -58.917 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: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -598.226640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.226640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226640 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.797 local terms energy: -200.659609 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -50.009 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -538.480987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.480987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.480987 (E_RNA) where: Base-Base interactions energy: -339.409 where: short stacking energy: -161.883 Base-Backbone interact. energy: 0.452 local terms energy: -199.524553 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -48.235 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: 157 Temperature: 1.150000 Total energy: -393.839212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.839212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.839212 (E_RNA) where: Base-Base interactions energy: -222.246 where: short stacking energy: -114.740 Base-Backbone interact. energy: -1.135 local terms energy: -170.458455 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -21.492 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -266.894025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.894025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.894025 (E_RNA) where: Base-Base interactions energy: -119.810 where: short stacking energy: -88.592 Base-Backbone interact. energy: 0.047 local terms energy: -147.131823 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -7.559 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -281.842353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.842353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.842353 (E_RNA) where: Base-Base interactions energy: -126.226 where: short stacking energy: -73.754 Base-Backbone interact. energy: -0.015 local terms energy: -155.601230 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -10.221 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -208.174577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.174577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.174577 (E_RNA) where: Base-Base interactions energy: -63.253 where: short stacking energy: -57.512 Base-Backbone interact. energy: 0.669 local terms energy: -145.590554 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -184.337626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.337626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.337626 (E_RNA) where: Base-Base interactions energy: -66.864 where: short stacking energy: -51.636 Base-Backbone interact. energy: -0.616 local terms energy: -116.857473 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: 1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -698.389606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.389606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.389606 (E_RNA) where: Base-Base interactions energy: -468.373 where: short stacking energy: -192.269 Base-Backbone interact. energy: -0.039 local terms energy: -229.977662 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -61.886 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -616.131326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.131326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.131326 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -173.190 Base-Backbone interact. energy: -3.347 local terms energy: -218.902805 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -622.011320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.011320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.011320 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.548 local terms energy: -207.957532 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -56.488 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: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -601.103233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.103233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103233 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.847 local terms energy: -214.730741 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -536.405758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.405758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.405758 (E_RNA) where: Base-Base interactions energy: -339.138 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.465 local terms energy: -196.803006 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -39.081 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: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -402.830694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.830694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.830694 (E_RNA) where: Base-Base interactions energy: -227.205 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.634 local terms energy: -174.992427 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -327.470252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.470252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.470252 (E_RNA) where: Base-Base interactions energy: -166.283 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.475 local terms energy: -160.712489 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -212.766934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.766934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.766934 (E_RNA) where: Base-Base interactions energy: -72.160 where: short stacking energy: -60.730 Base-Backbone interact. energy: -1.223 local terms energy: -139.382989 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -216.964122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.964122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.964122 (E_RNA) where: Base-Base interactions energy: -80.492 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.173 local terms energy: -136.298874 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -7.369 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: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -201.830362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.830362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.830362 (E_RNA) where: Base-Base interactions energy: -72.015 where: short stacking energy: -52.169 Base-Backbone interact. energy: -1.388 local terms energy: -128.428102 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: 8.703 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -702.074019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.074019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.074019 (E_RNA) where: Base-Base interactions energy: -462.508 where: short stacking energy: -193.983 Base-Backbone interact. energy: -0.007 local terms energy: -239.559384 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -61.262 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -632.951016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.951016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.951016 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -177.294 Base-Backbone interact. energy: -3.899 local terms energy: -219.452097 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -54.621 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: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -632.829575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.829575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.829575 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -183.388 Base-Backbone interact. energy: -0.591 local terms energy: -220.488171 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -34.659 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -582.056740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056740 (E_RNA) where: Base-Base interactions energy: -379.825 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.473 local terms energy: -201.758446 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -545.287658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.287658 (E_RNA) where: Base-Base interactions energy: -334.677 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.974 local terms energy: -209.637262 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -41.693 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -406.609793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.609793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.609793 (E_RNA) where: Base-Base interactions energy: -237.751 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.193 local terms energy: -168.665973 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -280.735460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.735460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.735460 (E_RNA) where: Base-Base interactions energy: -140.824 where: short stacking energy: -80.273 Base-Backbone interact. energy: 2.629 local terms energy: -142.540779 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -223.102465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.102465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.102465 (E_RNA) where: Base-Base interactions energy: -105.986 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.823 local terms energy: -116.293689 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -204.379651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.379651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.379651 (E_RNA) where: Base-Base interactions energy: -59.915 where: short stacking energy: -58.100 Base-Backbone interact. energy: 1.361 local terms energy: -145.825360 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -2.452 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -188.047588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.047588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.047588 (E_RNA) where: Base-Base interactions energy: -77.678 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.768 local terms energy: -109.601916 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: 5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -707.155577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.155577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.155577 (E_RNA) where: Base-Base interactions energy: -477.376 where: short stacking energy: -207.678 Base-Backbone interact. energy: 1.972 local terms energy: -231.751507 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -39.897 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -639.708654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.708654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.708654 (E_RNA) where: Base-Base interactions energy: -410.823 where: short stacking energy: -176.827 Base-Backbone interact. energy: -1.253 local terms energy: -227.632031 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -53.770 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -607.853829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.853829 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.399 local terms energy: -210.464410 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -41.709 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: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -586.629267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.629267 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.738 local terms energy: -211.124516 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -556.654888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.654888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.654888 (E_RNA) where: Base-Base interactions energy: -344.214 where: short stacking energy: -157.537 Base-Backbone interact. energy: 0.088 local terms energy: -212.528804 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -389.010147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.010147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.010147 (E_RNA) where: Base-Base interactions energy: -226.663 where: short stacking energy: -104.864 Base-Backbone interact. energy: 1.282 local terms energy: -163.629930 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -22.377 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -280.794312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.794312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.794312 (E_RNA) where: Base-Base interactions energy: -121.489 where: short stacking energy: -73.000 Base-Backbone interact. energy: 2.597 local terms energy: -161.901601 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -10.589 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -219.000477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.000477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.000477 (E_RNA) where: Base-Base interactions energy: -66.048 where: short stacking energy: -60.556 Base-Backbone interact. energy: -0.228 local terms energy: -152.725078 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -11.689 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -211.094361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.094361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.094361 (E_RNA) where: Base-Base interactions energy: -78.685 where: short stacking energy: -65.024 Base-Backbone interact. energy: 1.202 local terms energy: -133.610531 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -3.342 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: 160 Temperature: 1.350000 Total energy: -181.041602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.041602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.041602 (E_RNA) where: Base-Base interactions energy: -50.315 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.521 local terms energy: -130.205366 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: 1.824 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -693.260635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.260635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.260635 (E_RNA) where: Base-Base interactions energy: -461.029 where: short stacking energy: -214.144 Base-Backbone interact. energy: -0.246 local terms energy: -231.985687 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -31.716 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: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -655.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.189739 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -198.801 Base-Backbone interact. energy: -1.613 local terms energy: -218.070038 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -605.234175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.234175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.234175 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -183.690 Base-Backbone interact. energy: 0.780 local terms energy: -210.387581 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -571.963812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.963812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963812 (E_RNA) where: Base-Base interactions energy: -364.414 where: short stacking energy: -157.660 Base-Backbone interact. energy: -1.849 local terms energy: -205.700561 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -41.019 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -528.854329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.854329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.854329 (E_RNA) where: Base-Base interactions energy: -336.467 where: short stacking energy: -148.061 Base-Backbone interact. energy: -1.092 local terms energy: -191.295592 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -41.382 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -390.205887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.205887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.205887 (E_RNA) where: Base-Base interactions energy: -230.484 where: short stacking energy: -98.194 Base-Backbone interact. energy: 0.185 local terms energy: -159.906621 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -19.725 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -324.026295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.026295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.026295 (E_RNA) where: Base-Base interactions energy: -163.092 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.018 local terms energy: -160.916489 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -220.376755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.376755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.376755 (E_RNA) where: Base-Base interactions energy: -90.505 where: short stacking energy: -56.836 Base-Backbone interact. energy: -1.485 local terms energy: -128.386589 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: 6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -265.799785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.799785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.799785 (E_RNA) where: Base-Base interactions energy: -124.476 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.222 local terms energy: -141.101689 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -15.755 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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -198.264070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.264070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.264070 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -50.875 Base-Backbone interact. energy: 3.569 local terms energy: -134.091044 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: 8.440 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -681.172313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.172313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.172313 (E_RNA) where: Base-Base interactions energy: -453.912 where: short stacking energy: -204.514 Base-Backbone interact. energy: 0.848 local terms energy: -228.109008 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -690.959190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.959190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.959190 (E_RNA) where: Base-Base interactions energy: -454.615 where: short stacking energy: -203.974 Base-Backbone interact. energy: -0.441 local terms energy: -235.902757 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -593.711740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.711740 (E_RNA) where: Base-Base interactions energy: -373.555 where: short stacking energy: -166.511 Base-Backbone interact. energy: -1.254 local terms energy: -218.902699 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -559.260540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.260540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260540 (E_RNA) where: Base-Base interactions energy: -353.438 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.912 local terms energy: -204.910159 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -40.218 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: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -533.594920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.594920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.594920 (E_RNA) where: Base-Base interactions energy: -326.457 where: short stacking energy: -139.051 Base-Backbone interact. energy: 1.586 local terms energy: -208.723528 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -40.163 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -399.861864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.861864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.861864 (E_RNA) where: Base-Base interactions energy: -223.446 where: short stacking energy: -103.231 Base-Backbone interact. energy: -0.853 local terms energy: -175.562634 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -24.819 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -362.756668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.756668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.756668 (E_RNA) where: Base-Base interactions energy: -197.737 where: short stacking energy: -83.950 Base-Backbone interact. energy: 0.670 local terms energy: -165.689568 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -207.932532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.932532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.932532 (E_RNA) where: Base-Base interactions energy: -72.560 where: short stacking energy: -46.981 Base-Backbone interact. energy: -1.369 local terms energy: -134.003988 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -214.179374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.179374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.179374 (E_RNA) where: Base-Base interactions energy: -81.910 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.865 local terms energy: -131.404749 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -2.089 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -245.781360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.781360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.781360 (E_RNA) where: Base-Base interactions energy: -114.864 where: short stacking energy: -51.290 Base-Backbone interact. energy: -1.750 local terms energy: -129.166860 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: 3.432 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -696.815355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.815355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.815355 (E_RNA) where: Base-Base interactions energy: -460.722 where: short stacking energy: -205.686 Base-Backbone interact. energy: -1.984 local terms energy: -234.110075 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -62.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -699.297282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.297282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.297282 (E_RNA) where: Base-Base interactions energy: -458.960 where: short stacking energy: -193.982 Base-Backbone interact. energy: -0.664 local terms energy: -239.673715 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -33.981 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -608.301609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.301609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.301609 (E_RNA) where: Base-Base interactions energy: -377.119 where: short stacking energy: -190.480 Base-Backbone interact. energy: -1.464 local terms energy: -229.718195 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -53.827 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -559.888216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.888216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888216 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.777 local terms energy: -182.969571 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -523.990356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.990356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.990356 (E_RNA) where: Base-Base interactions energy: -329.317 where: short stacking energy: -132.230 Base-Backbone interact. energy: -0.249 local terms energy: -194.424328 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -404.106103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.106103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.106103 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -119.650 Base-Backbone interact. energy: 1.043 local terms energy: -174.040217 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -30.371 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: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -354.850994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.850994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.850994 (E_RNA) where: Base-Base interactions energy: -191.100 where: short stacking energy: -88.549 Base-Backbone interact. energy: -1.148 local terms energy: -162.602831 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -17.396 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: 163 Temperature: 1.250000 Total energy: -230.261782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.261782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.261782 (E_RNA) where: Base-Base interactions energy: -87.387 where: short stacking energy: -71.395 Base-Backbone interact. energy: 0.763 local terms energy: -143.637767 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -217.609703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.609703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.609703 (E_RNA) where: Base-Base interactions energy: -78.123 where: short stacking energy: -62.872 Base-Backbone interact. energy: -1.588 local terms energy: -137.899072 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.754 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -281.257913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.257913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.257913 (E_RNA) where: Base-Base interactions energy: -125.793 where: short stacking energy: -64.236 Base-Backbone interact. energy: -1.651 local terms energy: -153.813551 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -8.015 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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -726.158713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.158713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.158713 (E_RNA) where: Base-Base interactions energy: -476.120 where: short stacking energy: -215.418 Base-Backbone interact. energy: -0.510 local terms energy: -249.528674 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -691.172301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.172301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.172301 (E_RNA) where: Base-Base interactions energy: -467.669 where: short stacking energy: -193.348 Base-Backbone interact. energy: 4.626 local terms energy: -228.129172 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -27.211 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: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -623.194680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.194680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.194680 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -172.786 Base-Backbone interact. energy: -1.270 local terms energy: -225.733326 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -55.186 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -576.236089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236089 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -162.106 Base-Backbone interact. energy: -1.600 local terms energy: -197.649207 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -531.919555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.919555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.919555 (E_RNA) where: Base-Base interactions energy: -340.959 where: short stacking energy: -139.669 Base-Backbone interact. energy: -1.011 local terms energy: -189.948958 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -460.425475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.425475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.425475 (E_RNA) where: Base-Base interactions energy: -282.620 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.685 local terms energy: -177.120659 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -34.363 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -367.877951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.877951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.877951 (E_RNA) where: Base-Base interactions energy: -216.919 where: short stacking energy: -100.788 Base-Backbone interact. energy: -2.887 local terms energy: -148.072344 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -8.347 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -213.064374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.064374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.064374 (E_RNA) where: Base-Base interactions energy: -76.693 where: short stacking energy: -64.029 Base-Backbone interact. energy: -1.114 local terms energy: -135.257608 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: 3.072 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -260.596310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.596310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.596310 (E_RNA) where: Base-Base interactions energy: -117.963 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.683 local terms energy: -141.949625 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -187.918885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.918885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.918885 (E_RNA) where: Base-Base interactions energy: -51.009 where: short stacking energy: -45.980 Base-Backbone interact. energy: 1.245 local terms energy: -138.154804 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: 2.014 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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -715.376894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.376894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.376894 (E_RNA) where: Base-Base interactions energy: -479.454 where: short stacking energy: -211.296 Base-Backbone interact. energy: -0.737 local terms energy: -235.185981 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -683.338518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.338518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.338518 (E_RNA) where: Base-Base interactions energy: -449.767 where: short stacking energy: -190.473 Base-Backbone interact. energy: -0.817 local terms energy: -232.754349 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -64.176 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -587.198315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198315 (E_RNA) where: Base-Base interactions energy: -357.698 where: short stacking energy: -161.255 Base-Backbone interact. energy: 1.081 local terms energy: -230.581364 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -601.975302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.975302 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.720 local terms energy: -210.272641 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -32.348 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -554.852546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.852546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.852546 (E_RNA) where: Base-Base interactions energy: -346.798 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.918 local terms energy: -207.136305 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -49.177 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -402.154215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.154215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.154215 (E_RNA) where: Base-Base interactions energy: -234.272 where: short stacking energy: -103.776 Base-Backbone interact. energy: -1.641 local terms energy: -166.241361 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -455.482853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.482853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.482853 (E_RNA) where: Base-Base interactions energy: -275.301 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.091 local terms energy: -180.090345 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -272.414739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.414739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.414739 (E_RNA) where: Base-Base interactions energy: -120.384 where: short stacking energy: -64.378 Base-Backbone interact. energy: -0.531 local terms energy: -151.499177 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -1.705 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -263.626284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.626284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.626284 (E_RNA) where: Base-Base interactions energy: -122.346 where: short stacking energy: -77.830 Base-Backbone interact. energy: -0.795 local terms energy: -140.485357 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -11.249 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -183.086806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.086806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.086806 (E_RNA) where: Base-Base interactions energy: -75.209 where: short stacking energy: -42.170 Base-Backbone interact. energy: 0.345 local terms energy: -108.222741 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: 16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -724.729464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.729464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.729464 (E_RNA) where: Base-Base interactions energy: -493.631 where: short stacking energy: -201.801 Base-Backbone interact. energy: -1.542 local terms energy: -229.557196 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -64.699 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -683.754429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.754429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.754429 (E_RNA) where: Base-Base interactions energy: -456.415 where: short stacking energy: -185.911 Base-Backbone interact. energy: 1.232 local terms energy: -228.571023 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -59.800 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: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -612.669161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.669161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.669161 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -168.585 Base-Backbone interact. energy: 1.686 local terms energy: -212.494474 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -42.865 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: 166 Temperature: 1.050000 Total energy: -603.045866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.045866 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -177.141 Base-Backbone interact. energy: 0.329 local terms energy: -226.400988 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -536.725106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.725106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.725106 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.839 local terms energy: -191.040577 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -42.768 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -434.576515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.576515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.576515 (E_RNA) where: Base-Base interactions energy: -252.229 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.772 local terms energy: -181.575635 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -411.793801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.793801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.793801 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.699 local terms energy: -171.690971 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -33.971 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -265.560584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.560584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.560584 (E_RNA) where: Base-Base interactions energy: -121.596 where: short stacking energy: -70.427 Base-Backbone interact. energy: -1.315 local terms energy: -142.650210 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -28.191 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -277.230014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.230014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.230014 (E_RNA) where: Base-Base interactions energy: -129.544 where: short stacking energy: -71.339 Base-Backbone interact. energy: -0.296 local terms energy: -147.390720 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -190.486463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.486463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.486463 (E_RNA) where: Base-Base interactions energy: -68.163 where: short stacking energy: -46.852 Base-Backbone interact. energy: 0.161 local terms energy: -122.484165 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -734.693970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.693970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.693970 (E_RNA) where: Base-Base interactions energy: -490.625 where: short stacking energy: -213.849 Base-Backbone interact. energy: -2.633 local terms energy: -241.436178 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -681.505924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.505924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.505924 (E_RNA) where: Base-Base interactions energy: -455.992 where: short stacking energy: -201.146 Base-Backbone interact. energy: 0.044 local terms energy: -225.558348 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -61.828 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: 167 Temperature: 1.000000 Total energy: -602.465467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465467 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -179.364 Base-Backbone interact. energy: 1.769 local terms energy: -204.938812 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -584.841791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.841791 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.942 local terms energy: -209.004653 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -50.172 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -547.936306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.936306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936306 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -157.686 Base-Backbone interact. energy: -1.431 local terms energy: -202.101100 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.650 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -471.277748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.277748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.277748 (E_RNA) where: Base-Base interactions energy: -286.446 where: short stacking energy: -137.942 Base-Backbone interact. energy: 1.390 local terms energy: -186.221453 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -33.336 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -381.763353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.763353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.763353 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -107.287 Base-Backbone interact. energy: 0.044 local terms energy: -154.696191 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -22.517 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -305.148483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.148483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.148483 (E_RNA) where: Base-Base interactions energy: -154.242 where: short stacking energy: -81.199 Base-Backbone interact. energy: -1.347 local terms energy: -149.559424 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -13.941 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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -240.546646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.546646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.546646 (E_RNA) where: Base-Base interactions energy: -103.791 where: short stacking energy: -49.607 Base-Backbone interact. energy: -0.554 local terms energy: -136.201730 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: 1.839 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -186.717587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.717587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.717587 (E_RNA) where: Base-Base interactions energy: -60.752 where: short stacking energy: -41.162 Base-Backbone interact. energy: -0.452 local terms energy: -125.513333 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -30.526 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -728.599193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.599193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.599193 (E_RNA) where: Base-Base interactions energy: -492.664 where: short stacking energy: -213.053 Base-Backbone interact. energy: 1.977 local terms energy: -237.912048 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -34.806 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: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -683.151058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.151058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.151058 (E_RNA) where: Base-Base interactions energy: -446.482 where: short stacking energy: -191.391 Base-Backbone interact. energy: 2.268 local terms energy: -238.936779 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -66.327 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: 168 Temperature: 1.000000 Total energy: -603.841394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.841394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841394 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.547 local terms energy: -214.076392 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -597.865635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865635 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -158.085 Base-Backbone interact. energy: -1.067 local terms energy: -190.732680 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -547.568742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.568742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.568742 (E_RNA) where: Base-Base interactions energy: -334.114 where: short stacking energy: -161.134 Base-Backbone interact. energy: -1.324 local terms energy: -212.131032 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -50.473 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -420.912803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.912803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.912803 (E_RNA) where: Base-Base interactions energy: -251.778 where: short stacking energy: -116.001 Base-Backbone interact. energy: -1.793 local terms energy: -167.341350 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -390.748474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.748474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.748474 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -99.037 Base-Backbone interact. energy: 0.019 local terms energy: -160.819885 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -26.097 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -284.630947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.630947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.630947 (E_RNA) where: Base-Base interactions energy: -145.658 where: short stacking energy: -86.744 Base-Backbone interact. energy: -1.049 local terms energy: -137.924233 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -13.330 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: 168 Temperature: 1.300000 Total energy: -259.740895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.740895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.740895 (E_RNA) where: Base-Base interactions energy: -120.021 where: short stacking energy: -68.026 Base-Backbone interact. energy: -1.350 local terms energy: -138.369916 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -10.699 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -229.839207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.839207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.839207 (E_RNA) where: Base-Base interactions energy: -86.186 where: short stacking energy: -56.787 Base-Backbone interact. energy: 1.592 local terms energy: -145.244486 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -723.894550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.894550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.894550 (E_RNA) where: Base-Base interactions energy: -501.275 where: short stacking energy: -217.270 Base-Backbone interact. energy: -1.232 local terms energy: -221.388238 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -683.053157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.053157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.053157 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -207.656 Base-Backbone interact. energy: 0.390 local terms energy: -232.617673 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -65.495 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: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -594.144046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.144046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144046 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -162.605 Base-Backbone interact. energy: -1.679 local terms energy: -198.499552 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -39.788 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: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -600.386434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.386434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.386434 (E_RNA) where: Base-Base interactions energy: -385.996 where: short stacking energy: -165.467 Base-Backbone interact. energy: -1.843 local terms energy: -212.547574 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -536.440694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.440694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.440694 (E_RNA) where: Base-Base interactions energy: -331.591 where: short stacking energy: -156.022 Base-Backbone interact. energy: -1.268 local terms energy: -203.581989 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -50.199 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -435.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.447166 (E_RNA) where: Base-Base interactions energy: -266.534 where: short stacking energy: -136.300 Base-Backbone interact. energy: -0.188 local terms energy: -168.724998 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -29.760 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -427.165933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.165933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.165933 (E_RNA) where: Base-Base interactions energy: -265.547 where: short stacking energy: -125.459 Base-Backbone interact. energy: -0.131 local terms energy: -161.487874 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -281.866527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.866527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.866527 (E_RNA) where: Base-Base interactions energy: -153.509 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.570 local terms energy: -127.787408 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.119 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -219.394172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.394172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.394172 (E_RNA) where: Base-Base interactions energy: -71.024 where: short stacking energy: -59.937 Base-Backbone interact. energy: -0.918 local terms energy: -147.452106 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -4.863 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -188.689189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.689189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.689189 (E_RNA) where: Base-Base interactions energy: -57.653 where: short stacking energy: -42.299 Base-Backbone interact. energy: 0.322 local terms energy: -131.358087 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: 5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -726.596640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.596640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.596640 (E_RNA) where: Base-Base interactions energy: -505.759 where: short stacking energy: -201.807 Base-Backbone interact. energy: -1.975 local terms energy: -218.862544 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -672.547851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.547851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.547851 (E_RNA) where: Base-Base interactions energy: -451.381 where: short stacking energy: -201.540 Base-Backbone interact. energy: -1.071 local terms energy: -220.095516 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -617.204690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.204690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.204690 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -170.862 Base-Backbone interact. energy: -2.006 local terms energy: -222.572813 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -52.862 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: 170 Temperature: 1.050000 Total energy: -564.471228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471228 (E_RNA) where: Base-Base interactions energy: -363.232 where: short stacking energy: -159.071 Base-Backbone interact. energy: -1.286 local terms energy: -199.953276 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -38.748 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -531.816850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.816850 (E_RNA) where: Base-Base interactions energy: -334.227 where: short stacking energy: -156.039 Base-Backbone interact. energy: -1.215 local terms energy: -196.374823 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -47.227 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: 170 Temperature: 1.150000 Total energy: -409.884503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.884503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.884503 (E_RNA) where: Base-Base interactions energy: -242.081 where: short stacking energy: -113.974 Base-Backbone interact. energy: -1.291 local terms energy: -166.512634 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -24.613 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -413.957990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.957990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.957990 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -105.536 Base-Backbone interact. energy: 1.591 local terms energy: -176.068862 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -358.705853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.705853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.705853 (E_RNA) where: Base-Base interactions energy: -215.723 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.955 local terms energy: -142.028157 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -15.810 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: 170 Temperature: 1.300000 Total energy: -194.274400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.274400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.274400 (E_RNA) where: Base-Base interactions energy: -53.340 where: short stacking energy: -49.214 Base-Backbone interact. energy: 0.736 local terms energy: -141.670950 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -214.747975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.747975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.747975 (E_RNA) where: Base-Base interactions energy: -83.052 where: short stacking energy: -65.452 Base-Backbone interact. energy: 0.073 local terms energy: -131.768313 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -690.483129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.483129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.483129 (E_RNA) where: Base-Base interactions energy: -476.384 where: short stacking energy: -180.699 Base-Backbone interact. energy: -2.244 local terms energy: -211.855733 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -49.260 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: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -645.338338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.338338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.338338 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -184.851 Base-Backbone interact. energy: -3.177 local terms energy: -219.509996 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -54.370 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: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -604.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.295352 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.730 local terms energy: -204.137512 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -540.484240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.484240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484240 (E_RNA) where: Base-Base interactions energy: -334.622 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.415 local terms energy: -205.446490 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -44.776 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -532.099759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.099759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.099759 (E_RNA) where: Base-Base interactions energy: -334.929 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.327 local terms energy: -196.844025 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -40.866 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -420.132880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.132880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.132880 (E_RNA) where: Base-Base interactions energy: -241.277 where: short stacking energy: -125.945 Base-Backbone interact. energy: -1.129 local terms energy: -177.727062 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -25.143 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -373.121866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.121866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.121866 (E_RNA) where: Base-Base interactions energy: -185.093 where: short stacking energy: -98.693 Base-Backbone interact. energy: 0.271 local terms energy: -188.299613 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -32.886 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -328.940542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.940542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.940542 (E_RNA) where: Base-Base interactions energy: -174.696 where: short stacking energy: -84.439 Base-Backbone interact. energy: 0.568 local terms energy: -154.813310 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -16.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -195.817772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.817772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.817772 (E_RNA) where: Base-Base interactions energy: -66.903 where: short stacking energy: -63.930 Base-Backbone interact. energy: -0.231 local terms energy: -128.684346 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -36.283 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -184.426033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.426033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.426033 (E_RNA) where: Base-Base interactions energy: -53.420 where: short stacking energy: -39.689 Base-Backbone interact. energy: -0.644 local terms energy: -130.362210 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: 3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -670.303009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.303009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.303009 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -184.076 Base-Backbone interact. energy: -0.617 local terms energy: -241.800794 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -33.784 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -671.452733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.452733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.452733 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -187.854 Base-Backbone interact. energy: -1.127 local terms energy: -225.732203 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -56.740 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: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -611.401091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.401091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.401091 (E_RNA) where: Base-Base interactions energy: -394.253 where: short stacking energy: -183.561 Base-Backbone interact. energy: -1.417 local terms energy: -215.730964 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -557.668961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.668961 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -163.757 Base-Backbone interact. energy: -1.188 local terms energy: -196.187781 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -42.019 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -566.857024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857024 (E_RNA) where: Base-Base interactions energy: -371.943 where: short stacking energy: -158.982 Base-Backbone interact. energy: 0.303 local terms energy: -195.216591 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -47.848 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -468.968458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.968458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.968458 (E_RNA) where: Base-Base interactions energy: -286.579 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.647 local terms energy: -181.742037 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -371.296839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.296839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.296839 (E_RNA) where: Base-Base interactions energy: -201.766 where: short stacking energy: -101.497 Base-Backbone interact. energy: -1.530 local terms energy: -168.000282 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -20.577 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: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -268.414953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.414953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.414953 (E_RNA) where: Base-Base interactions energy: -125.501 where: short stacking energy: -68.727 Base-Backbone interact. energy: -0.086 local terms energy: -142.827982 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -3.269 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -229.178429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.178429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.178429 (E_RNA) where: Base-Base interactions energy: -106.725 where: short stacking energy: -63.479 Base-Backbone interact. energy: 0.780 local terms energy: -123.233028 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: 6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -200.157939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.157939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.157939 (E_RNA) where: Base-Base interactions energy: -74.490 where: short stacking energy: -54.320 Base-Backbone interact. energy: 2.464 local terms energy: -128.132763 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: 0.813 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: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -681.870780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.870780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.870780 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -194.249 Base-Backbone interact. energy: -2.368 local terms energy: -231.431279 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -60.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -613.013503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.013503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.013503 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -170.811 Base-Backbone interact. energy: -1.113 local terms energy: -216.943784 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -49.027 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -649.812007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.812007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.812007 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -175.096 Base-Backbone interact. energy: -2.652 local terms energy: -222.112260 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -52.251 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: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -580.520064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.520064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520064 (E_RNA) where: Base-Base interactions energy: -366.530 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.830 local terms energy: -213.159308 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -45.000 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -564.825841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825841 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.625 local terms energy: -196.404212 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -451.524424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.524424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.524424 (E_RNA) where: Base-Base interactions energy: -271.638 where: short stacking energy: -122.775 Base-Backbone interact. energy: -0.374 local terms energy: -179.511948 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -376.207828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.207828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.207828 (E_RNA) where: Base-Base interactions energy: -209.555 where: short stacking energy: -100.402 Base-Backbone interact. energy: 2.450 local terms energy: -169.103057 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -291.619594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.619594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.619594 (E_RNA) where: Base-Base interactions energy: -158.424 where: short stacking energy: -86.576 Base-Backbone interact. energy: 1.056 local terms energy: -134.251976 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -6.107 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -208.564374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.564374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.564374 (E_RNA) where: Base-Base interactions energy: -66.561 where: short stacking energy: -33.829 Base-Backbone interact. energy: 0.374 local terms energy: -142.377438 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: 10.125 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: 173 Temperature: 1.350000 Total energy: -193.480286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.480286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.480286 (E_RNA) where: Base-Base interactions energy: -54.298 where: short stacking energy: -52.316 Base-Backbone interact. energy: 0.515 local terms energy: -139.697523 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -12.068 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -694.006888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.006888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.006888 (E_RNA) where: Base-Base interactions energy: -453.487 where: short stacking energy: -205.287 Base-Backbone interact. energy: 0.054 local terms energy: -240.573345 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -634.431988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.431988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.431988 (E_RNA) where: Base-Base interactions energy: -409.226 where: short stacking energy: -184.029 Base-Backbone interact. energy: -0.447 local terms energy: -224.759250 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -47.039 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -655.296345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.296345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.296345 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -173.943 Base-Backbone interact. energy: -1.426 local terms energy: -222.855894 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -574.370680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370680 (E_RNA) where: Base-Base interactions energy: -366.867 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.895 local terms energy: -206.609380 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -559.054052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.054052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.054052 (E_RNA) where: Base-Base interactions energy: -355.527 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.797 local terms energy: -202.730277 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -53.257 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -451.012537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.012537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.012537 (E_RNA) where: Base-Base interactions energy: -276.545 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.494 local terms energy: -173.974225 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -30.113 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: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -384.441723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.441723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.441723 (E_RNA) where: Base-Base interactions energy: -213.127 where: short stacking energy: -101.851 Base-Backbone interact. energy: 0.055 local terms energy: -171.368846 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -22.462 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -290.562825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.562825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.562825 (E_RNA) where: Base-Base interactions energy: -146.726 where: short stacking energy: -77.864 Base-Backbone interact. energy: -0.340 local terms energy: -143.496813 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -4.955 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -190.244362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.244362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.244362 (E_RNA) where: Base-Base interactions energy: -51.712 where: short stacking energy: -50.773 Base-Backbone interact. energy: -1.155 local terms energy: -137.376960 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -201.059019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.059019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.059019 (E_RNA) where: Base-Base interactions energy: -85.854 where: short stacking energy: -55.822 Base-Backbone interact. energy: 2.447 local terms energy: -117.652010 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: 1.274 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: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -690.770430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.770430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.770430 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -195.514 Base-Backbone interact. energy: -0.271 local terms energy: -253.474374 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -63.579 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: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -621.522536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.522536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.522536 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.447 local terms energy: -219.542170 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -636.443158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.443158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.443158 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -186.752 Base-Backbone interact. energy: -1.584 local terms energy: -209.491254 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.745 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -567.629113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.629113 (E_RNA) where: Base-Base interactions energy: -351.117 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.700 local terms energy: -215.812101 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -559.209041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.209041 (E_RNA) where: Base-Base interactions energy: -354.074 where: short stacking energy: -146.257 Base-Backbone interact. energy: -1.871 local terms energy: -203.263069 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -35.684 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -455.876905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.876905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.876905 (E_RNA) where: Base-Base interactions energy: -282.558 where: short stacking energy: -141.799 Base-Backbone interact. energy: 1.157 local terms energy: -174.475784 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -368.041739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.041739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.041739 (E_RNA) where: Base-Base interactions energy: -177.964 where: short stacking energy: -77.531 Base-Backbone interact. energy: 0.732 local terms energy: -190.810343 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -19.532 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -292.667767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.667767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.667767 (E_RNA) where: Base-Base interactions energy: -149.425 where: short stacking energy: -85.511 Base-Backbone interact. energy: -1.596 local terms energy: -141.646511 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -12.591 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: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -207.226213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.226213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.226213 (E_RNA) where: Base-Base interactions energy: -86.645 where: short stacking energy: -53.874 Base-Backbone interact. energy: 1.726 local terms energy: -122.307301 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: 8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -175.585181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.585181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.585181 (E_RNA) where: Base-Base interactions energy: -63.081 where: short stacking energy: -55.651 Base-Backbone interact. energy: 1.484 local terms energy: -113.988420 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: 8.883 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -673.796379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.796379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.796379 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -189.546 Base-Backbone interact. energy: -1.373 local terms energy: -230.422639 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -57.713 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -646.805388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.805388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.805388 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -188.964 Base-Backbone interact. energy: -0.832 local terms energy: -233.962208 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -64.567 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -634.221150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.221150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.221150 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -178.112 Base-Backbone interact. energy: 0.074 local terms energy: -213.819973 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -570.020449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.020449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.020449 (E_RNA) where: Base-Base interactions energy: -364.368 where: short stacking energy: -170.819 Base-Backbone interact. energy: 2.530 local terms energy: -208.182531 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -45.334 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -509.443361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.443361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.443361 (E_RNA) where: Base-Base interactions energy: -307.538 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.840 local terms energy: -201.065158 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -428.316928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.316928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.316928 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -123.151 Base-Backbone interact. energy: -1.565 local terms energy: -165.826015 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -318.227077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.227077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.227077 (E_RNA) where: Base-Base interactions energy: -153.342 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.043 local terms energy: -164.842086 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -18.927 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: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -307.103420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.103420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.103420 (E_RNA) where: Base-Base interactions energy: -173.609 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.200 local terms energy: -133.294487 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -2.913 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -197.279611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.279611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.279611 (E_RNA) where: Base-Base interactions energy: -94.136 where: short stacking energy: -65.653 Base-Backbone interact. energy: 0.599 local terms energy: -103.742954 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -189.502184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.502184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.502184 (E_RNA) where: Base-Base interactions energy: -63.558 where: short stacking energy: -51.774 Base-Backbone interact. energy: -0.565 local terms energy: -125.379192 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: 11.262 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -699.221295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.221295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.221295 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -195.126 Base-Backbone interact. energy: 0.260 local terms energy: -252.234865 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -65.609 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: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -664.674378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.674378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.674378 (E_RNA) where: Base-Base interactions energy: -454.365 where: short stacking energy: -197.997 Base-Backbone interact. energy: -1.909 local terms energy: -208.400127 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -28.770 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: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -580.916999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.916999 (E_RNA) where: Base-Base interactions energy: -374.451 where: short stacking energy: -163.506 Base-Backbone interact. energy: 0.389 local terms energy: -206.855673 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -37.436 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -567.740009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.740009 (E_RNA) where: Base-Base interactions energy: -341.668 where: short stacking energy: -157.087 Base-Backbone interact. energy: -2.730 local terms energy: -223.342234 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -56.530 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -515.044544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.044544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.044544 (E_RNA) where: Base-Base interactions energy: -335.201 where: short stacking energy: -158.430 Base-Backbone interact. energy: -1.107 local terms energy: -178.736357 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -424.105977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.105977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.105977 (E_RNA) where: Base-Base interactions energy: -253.578 where: short stacking energy: -113.591 Base-Backbone interact. energy: -3.822 local terms energy: -166.706167 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -25.670 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -293.976445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.976445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.976445 (E_RNA) where: Base-Base interactions energy: -131.358 where: short stacking energy: -74.904 Base-Backbone interact. energy: 1.388 local terms energy: -164.006543 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -11.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -230.955093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.955093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.955093 (E_RNA) where: Base-Base interactions energy: -83.340 where: short stacking energy: -45.686 Base-Backbone interact. energy: -2.225 local terms energy: -145.390884 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -1.318 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: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -214.684512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.684512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.684512 (E_RNA) where: Base-Base interactions energy: -86.359 where: short stacking energy: -53.945 Base-Backbone interact. energy: -0.276 local terms energy: -128.049837 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -2.182 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -196.258644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.258644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.258644 (E_RNA) where: Base-Base interactions energy: -67.963 where: short stacking energy: -58.617 Base-Backbone interact. energy: 6.894 local terms energy: -135.189761 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -689.974567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.974567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.974567 (E_RNA) where: Base-Base interactions energy: -463.519 where: short stacking energy: -200.482 Base-Backbone interact. energy: -0.325 local terms energy: -226.131063 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -59.783 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: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -683.293436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.293436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.293436 (E_RNA) where: Base-Base interactions energy: -450.143 where: short stacking energy: -192.978 Base-Backbone interact. energy: -0.668 local terms energy: -232.482271 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -56.136 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -607.941087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941087 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -167.863 Base-Backbone interact. energy: -1.179 local terms energy: -215.008836 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -42.709 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: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -561.992759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.992759 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.205 local terms energy: -189.031484 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -34.596 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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -518.437583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.437583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437583 (E_RNA) where: Base-Base interactions energy: -320.587 where: short stacking energy: -141.368 Base-Backbone interact. energy: -1.419 local terms energy: -196.431879 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -33.972 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: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -452.463444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.463444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.463444 (E_RNA) where: Base-Base interactions energy: -268.433 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.651 local terms energy: -183.379744 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -28.966 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -309.711960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.711960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.711960 (E_RNA) where: Base-Base interactions energy: -157.519 where: short stacking energy: -94.047 Base-Backbone interact. energy: -0.738 local terms energy: -151.455179 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -219.288785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.288785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.288785 (E_RNA) where: Base-Base interactions energy: -72.016 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.920 local terms energy: -146.352269 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -242.256427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.256427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.256427 (E_RNA) where: Base-Base interactions energy: -108.474 where: short stacking energy: -56.567 Base-Backbone interact. energy: 2.210 local terms energy: -135.993042 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -20.426 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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -194.732387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.732387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.732387 (E_RNA) where: Base-Base interactions energy: -67.823 where: short stacking energy: -45.067 Base-Backbone interact. energy: -1.427 local terms energy: -125.482099 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: 2.072 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -705.901454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.901454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.901454 (E_RNA) where: Base-Base interactions energy: -477.341 where: short stacking energy: -207.671 Base-Backbone interact. energy: -0.765 local terms energy: -227.795791 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -62.457 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: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -682.351137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.351137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.351137 (E_RNA) where: Base-Base interactions energy: -462.482 where: short stacking energy: -191.762 Base-Backbone interact. energy: -2.326 local terms energy: -217.542928 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -598.305499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.305499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305499 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.926 local terms energy: -202.646320 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -579.140044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.140044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140044 (E_RNA) where: Base-Base interactions energy: -374.793 where: short stacking energy: -139.689 Base-Backbone interact. energy: -1.082 local terms energy: -203.264748 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -480.644411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.644411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.644411 (E_RNA) where: Base-Base interactions energy: -280.536 where: short stacking energy: -128.095 Base-Backbone interact. energy: 0.841 local terms energy: -200.949435 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -41.285 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -446.493427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.493427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.493427 (E_RNA) where: Base-Base interactions energy: -270.512 where: short stacking energy: -117.565 Base-Backbone interact. energy: -1.431 local terms energy: -174.550885 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -21.482 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -308.021895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.021895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.021895 (E_RNA) where: Base-Base interactions energy: -165.276 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.770 local terms energy: -141.975880 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -5.564 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -245.642930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.642930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.642930 (E_RNA) where: Base-Base interactions energy: -98.680 where: short stacking energy: -63.659 Base-Backbone interact. energy: -1.535 local terms energy: -145.428220 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: 2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -204.091482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.091482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.091482 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -43.466 Base-Backbone interact. energy: 0.188 local terms energy: -131.943589 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: 11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -195.434436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.434436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.434436 (E_RNA) where: Base-Base interactions energy: -58.264 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.650 local terms energy: -136.520474 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: 0.733 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -700.033194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.033194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.033194 (E_RNA) where: Base-Base interactions energy: -466.591 where: short stacking energy: -198.491 Base-Backbone interact. energy: -1.198 local terms energy: -232.244218 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -59.958 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: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -686.685288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.685288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.685288 (E_RNA) where: Base-Base interactions energy: -460.143 where: short stacking energy: -199.386 Base-Backbone interact. energy: -0.110 local terms energy: -226.431883 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -587.390423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390423 (E_RNA) where: Base-Base interactions energy: -363.834 where: short stacking energy: -178.113 Base-Backbone interact. energy: 0.345 local terms energy: -223.901757 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -577.241361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241361 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.923 local terms energy: -185.785443 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -48.095 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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -487.359680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.359680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.359680 (E_RNA) where: Base-Base interactions energy: -297.414 where: short stacking energy: -138.048 Base-Backbone interact. energy: 3.102 local terms energy: -193.047327 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -36.735 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -485.984609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.984609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984609 (E_RNA) where: Base-Base interactions energy: -313.454 where: short stacking energy: -130.975 Base-Backbone interact. energy: 3.341 local terms energy: -175.871446 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -32.824 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -314.652603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.652603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.652603 (E_RNA) where: Base-Base interactions energy: -141.234 where: short stacking energy: -84.823 Base-Backbone interact. energy: -0.550 local terms energy: -172.868829 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -22.085 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -215.138036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.138036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.138036 (E_RNA) where: Base-Base interactions energy: -77.075 where: short stacking energy: -60.717 Base-Backbone interact. energy: -1.262 local terms energy: -136.800902 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -1.589 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -214.229791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.229791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.229791 (E_RNA) where: Base-Base interactions energy: -91.398 where: short stacking energy: -64.377 Base-Backbone interact. energy: 0.543 local terms energy: -123.375101 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: 4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -176.662584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.662584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.662584 (E_RNA) where: Base-Base interactions energy: -51.325 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.266 local terms energy: -125.071529 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: 12.907 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -691.902162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.902162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.902162 (E_RNA) where: Base-Base interactions energy: -453.502 where: short stacking energy: -190.272 Base-Backbone interact. energy: -1.250 local terms energy: -237.150213 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -59.063 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -681.112920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.112920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.112920 (E_RNA) where: Base-Base interactions energy: -446.930 where: short stacking energy: -180.453 Base-Backbone interact. energy: -2.113 local terms energy: -232.070390 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -595.409871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409871 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.453 local terms energy: -213.764022 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -599.874489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874489 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -166.400 Base-Backbone interact. energy: 1.022 local terms energy: -196.802658 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -507.990392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.990392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.990392 (E_RNA) where: Base-Base interactions energy: -310.562 where: short stacking energy: -128.665 Base-Backbone interact. energy: -2.811 local terms energy: -194.617451 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -29.370 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -465.153688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.153688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153688 (E_RNA) where: Base-Base interactions energy: -265.635 where: short stacking energy: -115.985 Base-Backbone interact. energy: -1.584 local terms energy: -197.935260 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -320.774275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.774275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.774275 (E_RNA) where: Base-Base interactions energy: -174.747 where: short stacking energy: -98.911 Base-Backbone interact. energy: 1.014 local terms energy: -147.041395 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -2.206 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -213.048094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.048094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.048094 (E_RNA) where: Base-Base interactions energy: -70.111 where: short stacking energy: -59.503 Base-Backbone interact. energy: -1.471 local terms energy: -141.466134 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -6.627 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -191.462327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.462327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.462327 (E_RNA) where: Base-Base interactions energy: -77.281 where: short stacking energy: -44.475 Base-Backbone interact. energy: 1.358 local terms energy: -115.539325 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: 19.190 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -213.816301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.816301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.816301 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -59.735 Base-Backbone interact. energy: -0.670 local terms energy: -142.827653 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -4.697 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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -692.376049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.376049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.376049 (E_RNA) where: Base-Base interactions energy: -460.213 where: short stacking energy: -181.501 Base-Backbone interact. energy: -0.946 local terms energy: -231.217713 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -682.405223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.405223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.405223 (E_RNA) where: Base-Base interactions energy: -447.115 where: short stacking energy: -188.485 Base-Backbone interact. energy: -0.876 local terms energy: -234.414809 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -64.615 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: 182 Temperature: 1.000000 Total energy: -605.840746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.840746 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -185.527 Base-Backbone interact. energy: -0.531 local terms energy: -219.924385 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -566.861742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.861742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.861742 (E_RNA) where: Base-Base interactions energy: -364.353 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.684 local terms energy: -201.825203 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -49.809 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -508.412006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.412006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.412006 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.391 local terms energy: -184.141543 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -30.853 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -423.095497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.095497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.095497 (E_RNA) where: Base-Base interactions energy: -257.295 where: short stacking energy: -118.339 Base-Backbone interact. energy: -2.364 local terms energy: -163.436479 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -26.197 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -352.110100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.110100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.110100 (E_RNA) where: Base-Base interactions energy: -199.400 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.792 local terms energy: -151.918320 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -9.731 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: 182 Temperature: 1.250000 Total energy: -289.653285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.653285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.653285 (E_RNA) where: Base-Base interactions energy: -136.122 where: short stacking energy: -83.894 Base-Backbone interact. energy: 0.987 local terms energy: -154.518041 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -205.199803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.199803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.199803 (E_RNA) where: Base-Base interactions energy: -91.820 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.106 local terms energy: -113.274612 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -1.734 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -192.014439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.014439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.014439 (E_RNA) where: Base-Base interactions energy: -64.108 where: short stacking energy: -64.022 Base-Backbone interact. energy: -2.048 local terms energy: -125.858130 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -1.622 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: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -718.329933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.329933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.329933 (E_RNA) where: Base-Base interactions energy: -470.805 where: short stacking energy: -202.687 Base-Backbone interact. energy: -1.696 local terms energy: -245.829385 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -70.694 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -661.327455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.327455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.327455 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -189.832 Base-Backbone interact. energy: -0.601 local terms energy: -218.934358 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -43.907 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -619.880365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.880365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.880365 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -184.377 Base-Backbone interact. energy: -1.268 local terms energy: -219.890556 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -59.621 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -572.070241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070241 (E_RNA) where: Base-Base interactions energy: -359.986 where: short stacking energy: -161.767 Base-Backbone interact. energy: -1.392 local terms energy: -210.692892 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -45.502 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -492.283510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.283510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.283510 (E_RNA) where: Base-Base interactions energy: -297.275 where: short stacking energy: -122.316 Base-Backbone interact. energy: 1.331 local terms energy: -196.340378 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -440.584581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.584581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.584581 (E_RNA) where: Base-Base interactions energy: -276.205 where: short stacking energy: -130.940 Base-Backbone interact. energy: -1.038 local terms energy: -163.341678 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -322.093363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.093363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.093363 (E_RNA) where: Base-Base interactions energy: -167.334 where: short stacking energy: -67.218 Base-Backbone interact. energy: -1.018 local terms energy: -153.741391 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -9.978 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -274.824768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.824768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.824768 (E_RNA) where: Base-Base interactions energy: -133.305 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.420 local terms energy: -141.099935 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -183.617940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.617940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.617940 (E_RNA) where: Base-Base interactions energy: -63.963 where: short stacking energy: -40.396 Base-Backbone interact. energy: -1.031 local terms energy: -118.623910 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: 13.630 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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -184.217907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.217907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.217907 (E_RNA) where: Base-Base interactions energy: -67.079 where: short stacking energy: -33.975 Base-Backbone interact. energy: -0.298 local terms energy: -116.840073 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.168 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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -720.459773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.459773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.459773 (E_RNA) where: Base-Base interactions energy: -467.955 where: short stacking energy: -205.574 Base-Backbone interact. energy: -2.612 local terms energy: -249.892360 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -67.400 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -667.222360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.222360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.222360 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -195.278 Base-Backbone interact. energy: -0.269 local terms energy: -232.707093 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -56.197 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: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.057653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057653 (E_RNA) where: Base-Base interactions energy: -356.309 where: short stacking energy: -166.076 Base-Backbone interact. energy: -1.211 local terms energy: -231.537879 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -23.356 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -595.352567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.352567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352567 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -167.572 Base-Backbone interact. energy: -1.044 local terms energy: -208.305906 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -44.686 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: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -506.625626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.625626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.625626 (E_RNA) where: Base-Base interactions energy: -309.931 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.885 local terms energy: -195.809649 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -24.342 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -455.703517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.703517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.703517 (E_RNA) where: Base-Base interactions energy: -284.863 where: short stacking energy: -128.209 Base-Backbone interact. energy: -1.371 local terms energy: -169.469397 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -25.828 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: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -375.149673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.149673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.149673 (E_RNA) where: Base-Base interactions energy: -213.790 where: short stacking energy: -92.808 Base-Backbone interact. energy: -1.232 local terms energy: -160.127652 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -22.021 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: 184 Temperature: 1.250000 Total energy: -287.609698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.609698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.609698 (E_RNA) where: Base-Base interactions energy: -151.289 where: short stacking energy: -83.774 Base-Backbone interact. energy: -0.702 local terms energy: -135.619325 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -9.860 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -220.731824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.731824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.731824 (E_RNA) where: Base-Base interactions energy: -74.664 where: short stacking energy: -64.522 Base-Backbone interact. energy: -0.757 local terms energy: -145.310502 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -175.909292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.909292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.909292 (E_RNA) where: Base-Base interactions energy: -54.129 where: short stacking energy: -42.563 Base-Backbone interact. energy: -1.253 local terms energy: -120.527027 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: 9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -732.306121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.306121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.306121 (E_RNA) where: Base-Base interactions energy: -480.338 where: short stacking energy: -201.399 Base-Backbone interact. energy: 1.739 local terms energy: -253.706860 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -65.033 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -669.822770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.822770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.822770 (E_RNA) where: Base-Base interactions energy: -450.062 where: short stacking energy: -173.557 Base-Backbone interact. energy: -1.343 local terms energy: -218.417245 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -47.378 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -577.908950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908950 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.839 local terms energy: -205.386300 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -52.380 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -616.333959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.333959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.333959 (E_RNA) where: Base-Base interactions energy: -406.281 where: short stacking energy: -159.047 Base-Backbone interact. energy: -1.359 local terms energy: -208.693909 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -500.010382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010382 (E_RNA) where: Base-Base interactions energy: -307.498 where: short stacking energy: -141.514 Base-Backbone interact. energy: -2.137 local terms energy: -190.376000 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -34.679 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -447.878222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.878222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.878222 (E_RNA) where: Base-Base interactions energy: -278.754 where: short stacking energy: -120.481 Base-Backbone interact. energy: -1.170 local terms energy: -167.954265 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -27.612 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -397.655984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.655984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.655984 (E_RNA) where: Base-Base interactions energy: -226.117 where: short stacking energy: -96.373 Base-Backbone interact. energy: -0.437 local terms energy: -171.101525 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -22.851 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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -290.032125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.032125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.032125 (E_RNA) where: Base-Base interactions energy: -138.397 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.896 local terms energy: -150.738586 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -14.349 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -267.226316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.226316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.226316 (E_RNA) where: Base-Base interactions energy: -145.798 where: short stacking energy: -74.263 Base-Backbone interact. energy: 0.572 local terms energy: -122.000717 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -15.134 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: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -200.912195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.912195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.912195 (E_RNA) where: Base-Base interactions energy: -71.469 where: short stacking energy: -69.287 Base-Backbone interact. energy: -2.087 local terms energy: -127.356390 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -2.148 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: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -740.538042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.538042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.538042 (E_RNA) where: Base-Base interactions energy: -508.515 where: short stacking energy: -210.449 Base-Backbone interact. energy: -1.245 local terms energy: -230.777778 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -671.658239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.658239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.658239 (E_RNA) where: Base-Base interactions energy: -460.686 where: short stacking energy: -191.606 Base-Backbone interact. energy: -1.773 local terms energy: -209.199546 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -44.130 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -580.979848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.979848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979848 (E_RNA) where: Base-Base interactions energy: -363.266 where: short stacking energy: -181.971 Base-Backbone interact. energy: -0.232 local terms energy: -217.481670 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -52.896 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: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -640.640949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.640949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.640949 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -189.686 Base-Backbone interact. energy: 0.524 local terms energy: -215.444824 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -27.295 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -467.176002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.176002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.176002 (E_RNA) where: Base-Base interactions energy: -277.151 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.122 local terms energy: -189.903156 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -34.185 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: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -474.036675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036675 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -129.776 Base-Backbone interact. energy: -0.984 local terms energy: -173.017776 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -12.321 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -409.827390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.827390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.827390 (E_RNA) where: Base-Base interactions energy: -235.186 where: short stacking energy: -121.184 Base-Backbone interact. energy: -0.458 local terms energy: -174.183641 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -28.320 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -295.790426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.790426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.790426 (E_RNA) where: Base-Base interactions energy: -154.240 where: short stacking energy: -92.402 Base-Backbone interact. energy: 0.078 local terms energy: -141.628307 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -7.704 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -263.234410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.234410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.234410 (E_RNA) where: Base-Base interactions energy: -125.657 where: short stacking energy: -56.579 Base-Backbone interact. energy: -0.250 local terms energy: -137.328239 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: 7.541 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: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -171.912074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.912074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.912074 (E_RNA) where: Base-Base interactions energy: -53.479 where: short stacking energy: -45.650 Base-Backbone interact. energy: -0.411 local terms energy: -118.022772 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -16.776 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -720.953387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.953387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.953387 (E_RNA) where: Base-Base interactions energy: -475.029 where: short stacking energy: -189.055 Base-Backbone interact. energy: -0.917 local terms energy: -245.006913 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -667.276984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.276984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.276984 (E_RNA) where: Base-Base interactions energy: -459.775 where: short stacking energy: -194.882 Base-Backbone interact. energy: -0.772 local terms energy: -206.729992 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -540.590279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.590279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.590279 (E_RNA) where: Base-Base interactions energy: -339.142 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.102 local terms energy: -201.346857 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -41.468 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: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -627.304796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.304796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.304796 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -185.861 Base-Backbone interact. energy: -1.001 local terms energy: -214.747381 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -442.923783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.923783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.923783 (E_RNA) where: Base-Base interactions energy: -258.724 where: short stacking energy: -126.211 Base-Backbone interact. energy: -1.944 local terms energy: -182.255856 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -30.900 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -455.210713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.210713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.210713 (E_RNA) where: Base-Base interactions energy: -270.515 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.575 local terms energy: -184.121032 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -428.323480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.323480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.323480 (E_RNA) where: Base-Base interactions energy: -254.810 where: short stacking energy: -114.359 Base-Backbone interact. energy: -1.735 local terms energy: -171.778611 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -273.202839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.202839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202839 (E_RNA) where: Base-Base interactions energy: -148.946 where: short stacking energy: -83.409 Base-Backbone interact. energy: -2.006 local terms energy: -122.250594 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -7.828 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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -243.638903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.638903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.638903 (E_RNA) where: Base-Base interactions energy: -116.956 where: short stacking energy: -57.515 Base-Backbone interact. energy: 3.203 local terms energy: -129.885045 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: 9.442 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: 187 Temperature: 1.350000 Total energy: -216.812150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.812150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.812150 (E_RNA) where: Base-Base interactions energy: -94.915 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.377 local terms energy: -121.520358 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: 0.749 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -719.575212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.575212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.575212 (E_RNA) where: Base-Base interactions energy: -488.717 where: short stacking energy: -209.069 Base-Backbone interact. energy: -1.514 local terms energy: -229.344097 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -61.078 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -689.282975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.282975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.282975 (E_RNA) where: Base-Base interactions energy: -458.708 where: short stacking energy: -202.643 Base-Backbone interact. energy: -0.531 local terms energy: -230.044493 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -58.678 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -665.442393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.442393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.442393 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -201.521 Base-Backbone interact. energy: -0.494 local terms energy: -222.411108 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -546.877530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.877530 (E_RNA) where: Base-Base interactions energy: -330.604 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.934 local terms energy: -215.339582 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.018 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -468.448728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.448728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.448728 (E_RNA) where: Base-Base interactions energy: -292.125 where: short stacking energy: -130.733 Base-Backbone interact. energy: 1.728 local terms energy: -178.051501 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -455.245955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.245955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.245955 (E_RNA) where: Base-Base interactions energy: -272.009 where: short stacking energy: -129.541 Base-Backbone interact. energy: -1.558 local terms energy: -181.678761 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -387.357892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.357892 (E_RNA) where: Base-Base interactions energy: -224.539 where: short stacking energy: -110.407 Base-Backbone interact. energy: 1.046 local terms energy: -163.865330 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -257.304321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.304321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.304321 (E_RNA) where: Base-Base interactions energy: -122.587 where: short stacking energy: -64.052 Base-Backbone interact. energy: -1.142 local terms energy: -133.575520 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: 8.576 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -241.123871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.123871 (E_RNA) where: Base-Base interactions energy: -107.925 where: short stacking energy: -62.484 Base-Backbone interact. energy: 1.062 local terms energy: -134.260563 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -16.247 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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -181.217128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.217128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.217128 (E_RNA) where: Base-Base interactions energy: -87.059 where: short stacking energy: -49.314 Base-Backbone interact. energy: -1.002 local terms energy: -93.156264 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: 6.480 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: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -737.956021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.956021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.956021 (E_RNA) where: Base-Base interactions energy: -510.345 where: short stacking energy: -191.733 Base-Backbone interact. energy: 8.293 local terms energy: -235.903484 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -673.787579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.787579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.787579 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -196.323 Base-Backbone interact. energy: 3.051 local terms energy: -231.331854 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -61.321 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -664.785394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.785394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.785394 (E_RNA) where: Base-Base interactions energy: -450.709 where: short stacking energy: -195.725 Base-Backbone interact. energy: -0.176 local terms energy: -213.900743 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -60.072 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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -557.513584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.513584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513584 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -162.215 Base-Backbone interact. energy: -2.622 local terms energy: -192.920244 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -44.611 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -479.654858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.654858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.654858 (E_RNA) where: Base-Base interactions energy: -286.162 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.371 local terms energy: -193.122464 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -28.902 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -424.047573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.047573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.047573 (E_RNA) where: Base-Base interactions energy: -256.617 where: short stacking energy: -125.867 Base-Backbone interact. energy: -0.167 local terms energy: -167.263487 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -23.657 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: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -423.258064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.258064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.258064 (E_RNA) where: Base-Base interactions energy: -259.539 where: short stacking energy: -123.680 Base-Backbone interact. energy: 0.945 local terms energy: -164.663714 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -299.173189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.173189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.173189 (E_RNA) where: Base-Base interactions energy: -151.969 where: short stacking energy: -89.636 Base-Backbone interact. energy: 0.447 local terms energy: -147.651204 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -13.061 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: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -203.440281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.440281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.440281 (E_RNA) where: Base-Base interactions energy: -52.828 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.482 local terms energy: -150.130130 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: 3.180 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -203.203953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.203953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.203953 (E_RNA) where: Base-Base interactions energy: -80.752 where: short stacking energy: -46.112 Base-Backbone interact. energy: 0.956 local terms energy: -123.408368 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -730.916836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.916836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.916836 (E_RNA) where: Base-Base interactions energy: -482.702 where: short stacking energy: -200.999 Base-Backbone interact. energy: -0.531 local terms energy: -247.683246 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -62.398 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -679.143973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.143973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.143973 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -191.341 Base-Backbone interact. energy: -2.254 local terms energy: -244.275138 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -64.146 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -625.421579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.421579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.421579 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -178.222 Base-Backbone interact. energy: -3.073 local terms energy: -182.355491 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -565.456285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.456285 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -159.131 Base-Backbone interact. energy: -1.038 local terms energy: -190.880193 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -44.738 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -486.110411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.110411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.110411 (E_RNA) where: Base-Base interactions energy: -309.199 where: short stacking energy: -133.016 Base-Backbone interact. energy: -1.499 local terms energy: -175.412444 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -41.760 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -431.191681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.191681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.191681 (E_RNA) where: Base-Base interactions energy: -244.167 where: short stacking energy: -115.385 Base-Backbone interact. energy: -2.597 local terms energy: -184.428168 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -20.150 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -414.228858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.228858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.228858 (E_RNA) where: Base-Base interactions energy: -251.452 where: short stacking energy: -105.054 Base-Backbone interact. energy: -1.100 local terms energy: -161.677550 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -19.175 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -248.037424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.037424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.037424 (E_RNA) where: Base-Base interactions energy: -115.015 where: short stacking energy: -57.792 Base-Backbone interact. energy: -0.906 local terms energy: -132.116333 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.740 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -193.473290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.473290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.473290 (E_RNA) where: Base-Base interactions energy: -53.275 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.100 local terms energy: -140.098750 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -4.061 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: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -195.839743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.839743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.839743 (E_RNA) where: Base-Base interactions energy: -73.324 where: short stacking energy: -49.382 Base-Backbone interact. energy: -0.717 local terms energy: -121.798271 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -0.974 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: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -742.178417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.178417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.178417 (E_RNA) where: Base-Base interactions energy: -491.437 where: short stacking energy: -213.594 Base-Backbone interact. energy: -2.357 local terms energy: -248.384735 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -70.443 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -676.715246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.715246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.715246 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -200.324 Base-Backbone interact. energy: -0.639 local terms energy: -229.433663 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -64.846 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -634.711910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.711910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.711910 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -174.029 Base-Backbone interact. energy: -1.414 local terms energy: -215.901450 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -49.988 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -517.948981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.948981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.948981 (E_RNA) where: Base-Base interactions energy: -305.021 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.863 local terms energy: -212.064745 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -43.103 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -463.991823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.991823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.991823 (E_RNA) where: Base-Base interactions energy: -274.007 where: short stacking energy: -128.783 Base-Backbone interact. energy: -0.496 local terms energy: -189.488778 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -32.414 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -427.064021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.064021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.064021 (E_RNA) where: Base-Base interactions energy: -250.742 where: short stacking energy: -107.235 Base-Backbone interact. energy: -1.161 local terms energy: -175.161132 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -18.316 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -435.928886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.928886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.928886 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -109.710 Base-Backbone interact. energy: 2.111 local terms energy: -175.433895 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -20.439 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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -276.403284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.403284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.403284 (E_RNA) where: Base-Base interactions energy: -124.946 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.435 local terms energy: -151.022529 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -21.188 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -200.884702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.884702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.884702 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -50.430 Base-Backbone interact. energy: -1.132 local terms energy: -130.701066 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: 4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -187.085163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.085163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.085163 (E_RNA) where: Base-Base interactions energy: -57.550 where: short stacking energy: -46.153 Base-Backbone interact. energy: 2.103 local terms energy: -131.638910 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -3.391 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: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -724.568711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.568711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.568711 (E_RNA) where: Base-Base interactions energy: -490.317 where: short stacking energy: -205.641 Base-Backbone interact. energy: 0.390 local terms energy: -234.641892 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -61.635 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: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -686.967174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.967174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.967174 (E_RNA) where: Base-Base interactions energy: -453.090 where: short stacking energy: -186.885 Base-Backbone interact. energy: -0.942 local terms energy: -232.934896 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -32.281 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -644.515985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.515985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.515985 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -188.101 Base-Backbone interact. energy: -1.311 local terms energy: -221.415901 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -512.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.463416 (E_RNA) where: Base-Base interactions energy: -329.148 where: short stacking energy: -136.876 Base-Backbone interact. energy: 3.366 local terms energy: -186.681538 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -31.836 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: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -489.212754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.212754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.212754 (E_RNA) where: Base-Base interactions energy: -298.447 where: short stacking energy: -138.714 Base-Backbone interact. energy: 0.442 local terms energy: -191.208409 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -23.302 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -473.873937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.873937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.873937 (E_RNA) where: Base-Base interactions energy: -299.047 where: short stacking energy: -145.976 Base-Backbone interact. energy: 0.078 local terms energy: -174.904368 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -428.280724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.280724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.280724 (E_RNA) where: Base-Base interactions energy: -263.868 where: short stacking energy: -144.133 Base-Backbone interact. energy: 0.832 local terms energy: -165.244988 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -24.043 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -293.420436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.420436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.420436 (E_RNA) where: Base-Base interactions energy: -142.605 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.927 local terms energy: -149.888514 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -8.795 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -209.527688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.527688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.527688 (E_RNA) where: Base-Base interactions energy: -80.005 where: short stacking energy: -53.902 Base-Backbone interact. energy: -0.062 local terms energy: -129.460768 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: 9.234 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: 192 Temperature: 1.350000 Total energy: -180.438648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.438648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.438648 (E_RNA) where: Base-Base interactions energy: -59.159 where: short stacking energy: -41.380 Base-Backbone interact. energy: -1.114 local terms energy: -120.165988 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: 9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -733.447921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.447921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.447921 (E_RNA) where: Base-Base interactions energy: -493.427 where: short stacking energy: -208.281 Base-Backbone interact. energy: -2.387 local terms energy: -237.633883 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -64.069 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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -691.271177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.271177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.271177 (E_RNA) where: Base-Base interactions energy: -459.049 where: short stacking energy: -203.342 Base-Backbone interact. energy: 0.652 local terms energy: -232.874346 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -71.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -651.648022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.648022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.648022 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -178.544 Base-Backbone interact. energy: -0.474 local terms energy: -226.021879 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -59.880 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -542.744099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.744099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.744099 (E_RNA) where: Base-Base interactions energy: -336.274 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.017 local terms energy: -206.453216 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -39.535 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -442.028320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.028320 (E_RNA) where: Base-Base interactions energy: -255.173 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.447 local terms energy: -186.407757 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -38.433 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: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -483.487475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.487475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.487475 (E_RNA) where: Base-Base interactions energy: -298.643 where: short stacking energy: -120.293 Base-Backbone interact. energy: -1.607 local terms energy: -183.238029 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -430.724914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.724914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.724914 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -117.644 Base-Backbone interact. energy: 1.034 local terms energy: -178.290311 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -31.635 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: 193 Temperature: 1.250000 Total energy: -239.397010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.397010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.397010 (E_RNA) where: Base-Base interactions energy: -106.754 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.100 local terms energy: -132.542672 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -3.371 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -255.074873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.074873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.074873 (E_RNA) where: Base-Base interactions energy: -117.632 where: short stacking energy: -76.341 Base-Backbone interact. energy: -0.632 local terms energy: -136.810926 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: 1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -181.529714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.529714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.529714 (E_RNA) where: Base-Base interactions energy: -65.676 where: short stacking energy: -51.839 Base-Backbone interact. energy: 3.541 local terms energy: -119.394814 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: 2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -739.474063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.474063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.474063 (E_RNA) where: Base-Base interactions energy: -490.695 where: short stacking energy: -219.822 Base-Backbone interact. energy: -1.397 local terms energy: -247.381882 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -71.236 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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -701.978233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.978233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.978233 (E_RNA) where: Base-Base interactions energy: -462.547 where: short stacking energy: -201.786 Base-Backbone interact. energy: -0.987 local terms energy: -238.443906 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -67.383 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -612.841940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.841940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.841940 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -169.787 Base-Backbone interact. energy: -1.452 local terms energy: -211.027520 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -509.353859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.353859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.353859 (E_RNA) where: Base-Base interactions energy: -306.987 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.124 local terms energy: -202.242772 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -42.674 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: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -499.289185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.289185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289185 (E_RNA) where: Base-Base interactions energy: -308.506 where: short stacking energy: -138.150 Base-Backbone interact. energy: 0.318 local terms energy: -191.101087 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -32.144 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: 194 Temperature: 1.150000 Total energy: -414.000945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.000945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.000945 (E_RNA) where: Base-Base interactions energy: -237.552 where: short stacking energy: -124.405 Base-Backbone interact. energy: -0.152 local terms energy: -176.296486 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -26.837 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -464.550358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.550358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.550358 (E_RNA) where: Base-Base interactions energy: -274.258 where: short stacking energy: -138.672 Base-Backbone interact. energy: -2.255 local terms energy: -188.036513 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -34.662 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -254.738254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.738254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.738254 (E_RNA) where: Base-Base interactions energy: -104.282 where: short stacking energy: -75.308 Base-Backbone interact. energy: 0.260 local terms energy: -150.716487 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -6.141 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -271.901591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.901591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901591 (E_RNA) where: Base-Base interactions energy: -124.198 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.189 local terms energy: -147.514397 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -7.922 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -189.994462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.994462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.994462 (E_RNA) where: Base-Base interactions energy: -65.521 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.606 local terms energy: -123.867121 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -736.734713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.734713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.734713 (E_RNA) where: Base-Base interactions energy: -493.474 where: short stacking energy: -213.883 Base-Backbone interact. energy: -0.329 local terms energy: -242.931625 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -683.600709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.600709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.600709 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -196.956 Base-Backbone interact. energy: -1.114 local terms energy: -242.689335 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -604.705989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.705989 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -183.777 Base-Backbone interact. energy: -3.679 local terms energy: -205.416113 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -45.561 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: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -500.377104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.377104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.377104 (E_RNA) where: Base-Base interactions energy: -310.509 where: short stacking energy: -127.999 Base-Backbone interact. energy: -2.001 local terms energy: -187.867541 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -38.579 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: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -489.520774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.520774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.520774 (E_RNA) where: Base-Base interactions energy: -298.656 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.488 local terms energy: -190.376702 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -41.875 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -453.347581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.347581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.347581 (E_RNA) where: Base-Base interactions energy: -279.812 where: short stacking energy: -120.110 Base-Backbone interact. energy: 0.151 local terms energy: -173.686152 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -28.420 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -421.060063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.060063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.060063 (E_RNA) where: Base-Base interactions energy: -235.045 where: short stacking energy: -114.930 Base-Backbone interact. energy: -0.656 local terms energy: -185.358634 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -264.847877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.847877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.847877 (E_RNA) where: Base-Base interactions energy: -124.346 where: short stacking energy: -82.399 Base-Backbone interact. energy: -0.555 local terms energy: -139.947209 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -4.782 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -224.413616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.413616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.413616 (E_RNA) where: Base-Base interactions energy: -95.960 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.637 local terms energy: -127.816966 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: 4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -221.260385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.260385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.260385 (E_RNA) where: Base-Base interactions energy: -97.383 where: short stacking energy: -64.103 Base-Backbone interact. energy: 1.910 local terms energy: -125.787543 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: 1.860 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: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -739.682710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.682710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.682710 (E_RNA) where: Base-Base interactions energy: -498.536 where: short stacking energy: -206.403 Base-Backbone interact. energy: -1.896 local terms energy: -239.250653 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -66.539 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: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -681.251347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.251347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.251347 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -189.395 Base-Backbone interact. energy: 2.345 local terms energy: -238.518953 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -28.005 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -585.011051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011051 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -157.259 Base-Backbone interact. energy: 1.431 local terms energy: -201.086244 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -505.047546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.047546 (E_RNA) where: Base-Base interactions energy: -317.475 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.607 local terms energy: -186.965685 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -35.291 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -486.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.810002 (E_RNA) where: Base-Base interactions energy: -303.909 where: short stacking energy: -148.311 Base-Backbone interact. energy: -1.446 local terms energy: -181.454188 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -28.723 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -465.812696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.812696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.812696 (E_RNA) where: Base-Base interactions energy: -293.973 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.472 local terms energy: -171.367730 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -30.125 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -424.931589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.931589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.931589 (E_RNA) where: Base-Base interactions energy: -257.566 where: short stacking energy: -127.788 Base-Backbone interact. energy: -0.685 local terms energy: -166.681007 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -297.235281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.235281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.235281 (E_RNA) where: Base-Base interactions energy: -158.613 where: short stacking energy: -77.733 Base-Backbone interact. energy: -0.907 local terms energy: -137.715204 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -14.631 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -199.991661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.991661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.991661 (E_RNA) where: Base-Base interactions energy: -75.167 where: short stacking energy: -49.987 Base-Backbone interact. energy: -0.818 local terms energy: -124.006568 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: 11.422 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -183.736190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.736190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.736190 (E_RNA) where: Base-Base interactions energy: -61.077 where: short stacking energy: -53.028 Base-Backbone interact. energy: 3.902 local terms energy: -126.560945 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -14.088 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: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -737.931770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.931770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.931770 (E_RNA) where: Base-Base interactions energy: -492.570 where: short stacking energy: -205.053 Base-Backbone interact. energy: -0.210 local terms energy: -245.152473 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -692.782783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.782783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.782783 (E_RNA) where: Base-Base interactions energy: -448.692 where: short stacking energy: -195.555 Base-Backbone interact. energy: 1.129 local terms energy: -245.219226 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -68.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -613.496053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.496053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.496053 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.768 local terms energy: -189.139801 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -511.316348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.316348 (E_RNA) where: Base-Base interactions energy: -316.921 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.449 local terms energy: -193.946394 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -44.404 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: 197 Temperature: 1.100000 Total energy: -467.562277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.562277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.562277 (E_RNA) where: Base-Base interactions energy: -286.776 where: short stacking energy: -123.802 Base-Backbone interact. energy: -1.168 local terms energy: -179.618177 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -27.628 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: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -486.825039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.825039 (E_RNA) where: Base-Base interactions energy: -301.858 where: short stacking energy: -146.296 Base-Backbone interact. energy: 0.880 local terms energy: -185.847261 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -39.177 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -459.305011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.305011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.305011 (E_RNA) where: Base-Base interactions energy: -280.517 where: short stacking energy: -141.972 Base-Backbone interact. energy: 0.842 local terms energy: -179.629341 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -32.397 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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -310.533989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.533989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.533989 (E_RNA) where: Base-Base interactions energy: -145.309 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.409 local terms energy: -164.816432 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -21.331 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -207.943624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.943624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.943624 (E_RNA) where: Base-Base interactions energy: -69.697 where: short stacking energy: -59.014 Base-Backbone interact. energy: -0.435 local terms energy: -137.811369 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -3.992 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -207.163018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.163018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.163018 (E_RNA) where: Base-Base interactions energy: -72.593 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.315 local terms energy: -134.254615 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -2.313 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: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -707.034384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.034384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.034384 (E_RNA) where: Base-Base interactions energy: -474.394 where: short stacking energy: -215.604 Base-Backbone interact. energy: 0.897 local terms energy: -233.538063 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -68.348 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -710.171915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.171915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.171915 (E_RNA) where: Base-Base interactions energy: -461.825 where: short stacking energy: -210.463 Base-Backbone interact. energy: -0.860 local terms energy: -247.487562 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -69.496 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: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -605.580060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.580060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580060 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.660 local terms energy: -205.531839 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -48.451 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -512.904142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.904142 (E_RNA) where: Base-Base interactions energy: -325.329 where: short stacking energy: -135.192 Base-Backbone interact. energy: -1.084 local terms energy: -186.490913 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -27.164 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -492.671101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.671101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.671101 (E_RNA) where: Base-Base interactions energy: -297.504 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.377 local terms energy: -194.789979 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -43.236 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -496.882206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.882206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.882206 (E_RNA) where: Base-Base interactions energy: -314.433 where: short stacking energy: -142.490 Base-Backbone interact. energy: -1.174 local terms energy: -181.275162 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -28.403 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -413.734208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.734208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.734208 (E_RNA) where: Base-Base interactions energy: -249.458 where: short stacking energy: -109.178 Base-Backbone interact. energy: 2.882 local terms energy: -167.158374 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -296.625218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.625218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.625218 (E_RNA) where: Base-Base interactions energy: -143.691 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.743 local terms energy: -152.190692 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -33.192 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -203.250766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.250766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.250766 (E_RNA) where: Base-Base interactions energy: -61.662 where: short stacking energy: -60.158 Base-Backbone interact. energy: -0.381 local terms energy: -141.207865 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: 2.294 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -192.742513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.742513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.742513 (E_RNA) where: Base-Base interactions energy: -79.445 where: short stacking energy: -62.181 Base-Backbone interact. energy: 6.754 local terms energy: -120.052117 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -727.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.597205 (E_RNA) where: Base-Base interactions energy: -473.877 where: short stacking energy: -212.547 Base-Backbone interact. energy: -1.157 local terms energy: -252.563208 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -71.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -713.610538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.610538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.610538 (E_RNA) where: Base-Base interactions energy: -476.901 where: short stacking energy: -197.509 Base-Backbone interact. energy: -2.662 local terms energy: -234.047914 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -589.504920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504920 (E_RNA) where: Base-Base interactions energy: -386.333 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.773 local terms energy: -202.398811 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -535.039096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.039096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.039096 (E_RNA) where: Base-Base interactions energy: -332.854 where: short stacking energy: -142.421 Base-Backbone interact. energy: 0.069 local terms energy: -202.254286 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -38.761 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -480.621678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.621678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.621678 (E_RNA) where: Base-Base interactions energy: -286.798 where: short stacking energy: -154.825 Base-Backbone interact. energy: -1.812 local terms energy: -192.011570 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -40.642 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: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -474.119283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.119283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.119283 (E_RNA) where: Base-Base interactions energy: -306.589 where: short stacking energy: -130.557 Base-Backbone interact. energy: -0.165 local terms energy: -167.364620 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -27.626 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -435.202809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.202809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.202809 (E_RNA) where: Base-Base interactions energy: -247.176 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.068 local terms energy: -187.958892 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -33.478 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -289.829537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.829537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.829537 (E_RNA) where: Base-Base interactions energy: -148.217 where: short stacking energy: -78.973 Base-Backbone interact. energy: 0.677 local terms energy: -142.290147 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -201.673590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.673590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.673590 (E_RNA) where: Base-Base interactions energy: -52.683 where: short stacking energy: -48.664 Base-Backbone interact. energy: 0.319 local terms energy: -149.308927 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -29.966 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -180.506210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.506210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.506210 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -23.682 Base-Backbone interact. energy: 1.293 local terms energy: -121.451787 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: 17.457 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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -733.204840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.204840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.204840 (E_RNA) where: Base-Base interactions energy: -495.531 where: short stacking energy: -203.498 Base-Backbone interact. energy: -0.537 local terms energy: -237.137186 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -69.459 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -703.396549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.396549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.396549 (E_RNA) where: Base-Base interactions energy: -468.834 where: short stacking energy: -196.351 Base-Backbone interact. energy: -0.772 local terms energy: -233.790858 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -565.179107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179107 (E_RNA) where: Base-Base interactions energy: -347.688 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.855 local terms energy: -216.636004 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -45.115 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -550.513580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.513580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.513580 (E_RNA) where: Base-Base interactions energy: -345.951 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.662 local terms energy: -203.901134 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -25.481 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -504.804371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.804371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.804371 (E_RNA) where: Base-Base interactions energy: -299.911 where: short stacking energy: -144.378 Base-Backbone interact. energy: -1.249 local terms energy: -203.644511 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.923 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -429.659669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.659669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.659669 (E_RNA) where: Base-Base interactions energy: -253.333 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.489 local terms energy: -175.837697 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -26.998 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -423.258443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.258443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.258443 (E_RNA) where: Base-Base interactions energy: -247.604 where: short stacking energy: -119.190 Base-Backbone interact. energy: 0.381 local terms energy: -176.035629 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -30.383 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: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -280.582529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.582529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.582529 (E_RNA) where: Base-Base interactions energy: -145.490 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.932 local terms energy: -134.160533 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: 4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -209.365363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.365363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.365363 (E_RNA) where: Base-Base interactions energy: -60.472 where: short stacking energy: -60.393 Base-Backbone interact. energy: 0.605 local terms energy: -149.497903 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -223.732925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.732925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.732925 (E_RNA) where: Base-Base interactions energy: -121.804 where: short stacking energy: -66.176 Base-Backbone interact. energy: 0.134 local terms energy: -102.062660 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -2.413 tors. eta vs tors. theta energy: 1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -736.662646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.662646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.662646 (E_RNA) where: Base-Base interactions energy: -495.778 where: short stacking energy: -218.459 Base-Backbone interact. energy: 0.354 local terms energy: -241.239525 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -696.697484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.697484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.697484 (E_RNA) where: Base-Base interactions energy: -457.384 where: short stacking energy: -212.598 Base-Backbone interact. energy: -1.577 local terms energy: -237.736992 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -593.660462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660462 (E_RNA) where: Base-Base interactions energy: -377.770 where: short stacking energy: -179.173 Base-Backbone interact. energy: -0.997 local terms energy: -214.893902 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -50.426 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -544.789277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.789277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789277 (E_RNA) where: Base-Base interactions energy: -339.225 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.284 local terms energy: -205.279927 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -472.302320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.302320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.302320 (E_RNA) where: Base-Base interactions energy: -289.365 where: short stacking energy: -134.914 Base-Backbone interact. energy: -1.359 local terms energy: -181.578694 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -41.681 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -429.728898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.728898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.728898 (E_RNA) where: Base-Base interactions energy: -260.659 where: short stacking energy: -134.715 Base-Backbone interact. energy: -2.560 local terms energy: -166.509617 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -23.334 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: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -393.809827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.809827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.809827 (E_RNA) where: Base-Base interactions energy: -229.325 where: short stacking energy: -112.540 Base-Backbone interact. energy: -0.568 local terms energy: -163.916795 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -22.120 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: 201 Temperature: 1.250000 Total energy: -307.738232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.738232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.738232 (E_RNA) where: Base-Base interactions energy: -156.286 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.983 local terms energy: -150.469113 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -205.486945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.486945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.486945 (E_RNA) where: Base-Base interactions energy: -59.894 where: short stacking energy: -54.991 Base-Backbone interact. energy: 0.145 local terms energy: -145.737157 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -5.767 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: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -196.270282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.270282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.270282 (E_RNA) where: Base-Base interactions energy: -73.655 where: short stacking energy: -60.339 Base-Backbone interact. energy: -0.342 local terms energy: -122.272979 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: 3.422 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: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -723.702965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.702965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.702965 (E_RNA) where: Base-Base interactions energy: -481.463 where: short stacking energy: -201.502 Base-Backbone interact. energy: 1.674 local terms energy: -243.914433 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -676.972842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.972842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.972842 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -200.469 Base-Backbone interact. energy: -2.146 local terms energy: -235.827826 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -65.179 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -598.398444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.398444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398444 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -173.000 Base-Backbone interact. energy: -2.019 local terms energy: -207.690707 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -543.821299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.821299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821299 (E_RNA) where: Base-Base interactions energy: -347.145 where: short stacking energy: -142.537 Base-Backbone interact. energy: 2.031 local terms energy: -198.706649 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -40.796 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -499.303622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.303622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.303622 (E_RNA) where: Base-Base interactions energy: -295.584 where: short stacking energy: -145.719 Base-Backbone interact. energy: 0.206 local terms energy: -203.925472 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -43.737 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -477.267269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.267269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267269 (E_RNA) where: Base-Base interactions energy: -304.966 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.930 local terms energy: -171.371786 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -24.633 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -399.712417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.712417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.712417 (E_RNA) where: Base-Base interactions energy: -243.621 where: short stacking energy: -110.203 Base-Backbone interact. energy: 0.154 local terms energy: -156.245702 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -21.921 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -316.272749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.272749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.272749 (E_RNA) where: Base-Base interactions energy: -173.206 where: short stacking energy: -85.535 Base-Backbone interact. energy: -1.671 local terms energy: -141.394980 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -8.946 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -227.942872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.942872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.942872 (E_RNA) where: Base-Base interactions energy: -99.796 where: short stacking energy: -59.973 Base-Backbone interact. energy: -1.184 local terms energy: -126.962635 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -1.100 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -219.910237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.910237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.910237 (E_RNA) where: Base-Base interactions energy: -93.745 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.484 local terms energy: -125.682060 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -2.028 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: 203 Temperature: 0.900000 Total energy: -744.024075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.024075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.024075 (E_RNA) where: Base-Base interactions energy: -503.959 where: short stacking energy: -214.080 Base-Backbone interact. energy: -1.447 local terms energy: -238.617603 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -69.850 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: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -695.020117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.020117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.020117 (E_RNA) where: Base-Base interactions energy: -441.528 where: short stacking energy: -187.806 Base-Backbone interact. energy: -3.364 local terms energy: -250.127732 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -68.202 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -593.624722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.624722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624722 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.075 local terms energy: -197.118640 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -46.509 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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -586.150524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150524 (E_RNA) where: Base-Base interactions energy: -369.618 where: short stacking energy: -164.674 Base-Backbone interact. energy: -1.228 local terms energy: -215.304120 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -48.946 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: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -470.335091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.335091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.335091 (E_RNA) where: Base-Base interactions energy: -291.821 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.071 local terms energy: -178.442879 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -23.704 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -486.204855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.204855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.204855 (E_RNA) where: Base-Base interactions energy: -306.466 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.639 local terms energy: -179.099957 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -33.705 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -390.146879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.146879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.146879 (E_RNA) where: Base-Base interactions energy: -233.150 where: short stacking energy: -109.417 Base-Backbone interact. energy: -1.189 local terms energy: -155.808254 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -16.178 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -280.990502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.990502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.990502 (E_RNA) where: Base-Base interactions energy: -139.434 where: short stacking energy: -73.829 Base-Backbone interact. energy: -0.198 local terms energy: -141.358339 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -199.430467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.430467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.430467 (E_RNA) where: Base-Base interactions energy: -64.765 where: short stacking energy: -61.964 Base-Backbone interact. energy: 4.314 local terms energy: -138.979248 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -191.230366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.230366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.230366 (E_RNA) where: Base-Base interactions energy: -63.622 where: short stacking energy: -61.771 Base-Backbone interact. energy: -0.863 local terms energy: -126.745476 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: 7.785 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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -724.671109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.671109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.671109 (E_RNA) where: Base-Base interactions energy: -482.496 where: short stacking energy: -203.647 Base-Backbone interact. energy: -1.346 local terms energy: -240.829048 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -70.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -711.557279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.557279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.557279 (E_RNA) where: Base-Base interactions energy: -464.736 where: short stacking energy: -209.870 Base-Backbone interact. energy: -0.157 local terms energy: -246.663877 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -75.259 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: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -635.987357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.987357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.987357 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -184.459 Base-Backbone interact. energy: -0.255 local terms energy: -219.415834 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -582.217407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.217407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217407 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -154.709 Base-Backbone interact. energy: -1.199 local terms energy: -203.155025 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -505.943218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.943218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.943218 (E_RNA) where: Base-Base interactions energy: -311.939 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.913 local terms energy: -193.090823 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -43.123 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -427.493979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.493979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.493979 (E_RNA) where: Base-Base interactions energy: -254.282 where: short stacking energy: -109.451 Base-Backbone interact. energy: 0.831 local terms energy: -174.042983 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -401.816901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.816901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.816901 (E_RNA) where: Base-Base interactions energy: -239.306 where: short stacking energy: -104.496 Base-Backbone interact. energy: -1.295 local terms energy: -161.215836 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -313.360109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.360109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.360109 (E_RNA) where: Base-Base interactions energy: -160.548 where: short stacking energy: -100.842 Base-Backbone interact. energy: 0.954 local terms energy: -153.765824 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -12.756 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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -195.090382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.090382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.090382 (E_RNA) where: Base-Base interactions energy: -66.294 where: short stacking energy: -46.630 Base-Backbone interact. energy: -1.389 local terms energy: -127.407762 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -31.221 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: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -184.424799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.424799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.424799 (E_RNA) where: Base-Base interactions energy: -53.075 where: short stacking energy: -38.368 Base-Backbone interact. energy: 0.088 local terms energy: -131.438561 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: 8.088 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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -726.694657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.694657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.694657 (E_RNA) where: Base-Base interactions energy: -480.799 where: short stacking energy: -197.324 Base-Backbone interact. energy: -0.977 local terms energy: -244.918677 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -646.798001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.798001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.798001 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -183.084 Base-Backbone interact. energy: 0.046 local terms energy: -219.610972 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -52.416 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -664.649348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.649348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.649348 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -196.988 Base-Backbone interact. energy: -0.246 local terms energy: -221.649470 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -579.520401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520401 (E_RNA) where: Base-Base interactions energy: -384.839 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.366 local terms energy: -194.316111 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -531.752201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.752201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.752201 (E_RNA) where: Base-Base interactions energy: -330.759 where: short stacking energy: -155.564 Base-Backbone interact. energy: -1.062 local terms energy: -199.931096 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -444.312186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.312186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.312186 (E_RNA) where: Base-Base interactions energy: -288.547 where: short stacking energy: -124.291 Base-Backbone interact. energy: -1.318 local terms energy: -154.447114 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -395.508712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.508712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.508712 (E_RNA) where: Base-Base interactions energy: -230.437 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.705 local terms energy: -164.367104 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -22.402 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: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -308.337403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.337403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.337403 (E_RNA) where: Base-Base interactions energy: -168.266 where: short stacking energy: -93.438 Base-Backbone interact. energy: 0.839 local terms energy: -140.911044 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -197.292809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.292809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.292809 (E_RNA) where: Base-Base interactions energy: -65.774 where: short stacking energy: -51.498 Base-Backbone interact. energy: -0.170 local terms energy: -131.349384 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: 5.194 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: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -206.994832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.994832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.994832 (E_RNA) where: Base-Base interactions energy: -71.421 where: short stacking energy: -44.950 Base-Backbone interact. energy: -0.213 local terms energy: -135.360629 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -0.884 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: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -734.552339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.552339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.552339 (E_RNA) where: Base-Base interactions energy: -488.840 where: short stacking energy: -207.573 Base-Backbone interact. energy: 1.570 local terms energy: -247.282473 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -66.691 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -644.187091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.187091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.187091 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -187.722 Base-Backbone interact. energy: -0.804 local terms energy: -220.202936 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -56.255 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: 206 Temperature: 1.000000 Total energy: -652.774174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.774174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.774174 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -191.456 Base-Backbone interact. energy: -3.045 local terms energy: -244.048575 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -68.403 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -553.857721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.857721 (E_RNA) where: Base-Base interactions energy: -354.861 where: short stacking energy: -152.208 Base-Backbone interact. energy: 0.369 local terms energy: -199.365783 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -40.832 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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -530.764917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.764917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764917 (E_RNA) where: Base-Base interactions energy: -334.779 where: short stacking energy: -169.522 Base-Backbone interact. energy: 0.256 local terms energy: -196.242501 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -489.270562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.270562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.270562 (E_RNA) where: Base-Base interactions energy: -305.626 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.757 local terms energy: -182.887789 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -318.727475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.727475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.727475 (E_RNA) where: Base-Base interactions energy: -153.677 where: short stacking energy: -85.998 Base-Backbone interact. energy: -0.659 local terms energy: -164.390970 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -389.897823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.897823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.897823 (E_RNA) where: Base-Base interactions energy: -229.053 where: short stacking energy: -103.616 Base-Backbone interact. energy: 0.077 local terms energy: -160.921539 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -22.569 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -217.374435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.374435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.374435 (E_RNA) where: Base-Base interactions energy: -93.568 where: short stacking energy: -53.815 Base-Backbone interact. energy: 0.153 local terms energy: -123.959362 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: 7.049 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -193.575048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.575048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.575048 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -39.308 Base-Backbone interact. energy: -0.710 local terms energy: -143.119756 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: 7.560 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -743.688532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.688532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.688532 (E_RNA) where: Base-Base interactions energy: -500.621 where: short stacking energy: -214.512 Base-Backbone interact. energy: 0.145 local terms energy: -243.213182 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -71.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -687.202472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.202472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.202472 (E_RNA) where: Base-Base interactions energy: -446.292 where: short stacking energy: -205.886 Base-Backbone interact. energy: 0.506 local terms energy: -241.416285 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -65.611 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: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -630.465660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.465660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.465660 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -180.249 Base-Backbone interact. energy: 1.843 local terms energy: -217.249615 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -563.314186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.314186 (E_RNA) where: Base-Base interactions energy: -351.190 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.631 local terms energy: -211.493121 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -48.644 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -552.429208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.429208 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -161.352 Base-Backbone interact. energy: 3.444 local terms energy: -196.026438 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -29.014 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: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -504.515758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.515758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.515758 (E_RNA) where: Base-Base interactions energy: -322.711 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.875 local terms energy: -180.929744 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -46.115 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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -319.408556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.408556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.408556 (E_RNA) where: Base-Base interactions energy: -168.478 where: short stacking energy: -87.401 Base-Backbone interact. energy: -0.150 local terms energy: -150.780467 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -383.606034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.606034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.606034 (E_RNA) where: Base-Base interactions energy: -238.168 where: short stacking energy: -99.430 Base-Backbone interact. energy: 1.250 local terms energy: -146.687681 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -9.669 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -190.477323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.477323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.477323 (E_RNA) where: Base-Base interactions energy: -83.390 where: short stacking energy: -56.233 Base-Backbone interact. energy: -1.758 local terms energy: -105.329293 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: 14.252 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -180.377189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.377189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.377189 (E_RNA) where: Base-Base interactions energy: -43.891 where: short stacking energy: -41.010 Base-Backbone interact. energy: -0.824 local terms energy: -135.662748 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: 11.947 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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -738.455492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.455492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.455492 (E_RNA) where: Base-Base interactions energy: -499.197 where: short stacking energy: -200.658 Base-Backbone interact. energy: -1.032 local terms energy: -238.226998 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -63.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -677.984878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.984878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.984878 (E_RNA) where: Base-Base interactions energy: -449.078 where: short stacking energy: -198.287 Base-Backbone interact. energy: 1.045 local terms energy: -229.951428 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -59.577 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -606.661594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.661594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.661594 (E_RNA) where: Base-Base interactions energy: -394.609 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.708 local terms energy: -211.344289 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -51.690 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -544.327422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.327422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.327422 (E_RNA) where: Base-Base interactions energy: -344.556 where: short stacking energy: -157.963 Base-Backbone interact. energy: -2.201 local terms energy: -197.570573 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -34.822 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: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -520.197529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.197529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.197529 (E_RNA) where: Base-Base interactions energy: -336.553 where: short stacking energy: -140.567 Base-Backbone interact. energy: 3.738 local terms energy: -187.382974 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -36.032 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -511.258997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.258997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.258997 (E_RNA) where: Base-Base interactions energy: -335.137 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.153 local terms energy: -175.968594 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -380.388702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.388702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.388702 (E_RNA) where: Base-Base interactions energy: -222.801 where: short stacking energy: -113.780 Base-Backbone interact. energy: -1.241 local terms energy: -156.346136 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -15.660 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: 208 Temperature: 1.250000 Total energy: -337.028570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.028570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.028570 (E_RNA) where: Base-Base interactions energy: -176.841 where: short stacking energy: -94.039 Base-Backbone interact. energy: -1.118 local terms energy: -159.068983 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -19.167 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -211.390506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.390506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.390506 (E_RNA) where: Base-Base interactions energy: -67.913 where: short stacking energy: -50.034 Base-Backbone interact. energy: -0.023 local terms energy: -143.454689 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -22.185 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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -211.474095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.474095 (E_RNA) where: Base-Base interactions energy: -76.632 where: short stacking energy: -59.173 Base-Backbone interact. energy: -0.464 local terms energy: -134.377892 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -22.521 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -719.650156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.650156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.650156 (E_RNA) where: Base-Base interactions energy: -483.189 where: short stacking energy: -208.211 Base-Backbone interact. energy: -0.692 local terms energy: -235.769849 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -681.688519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.688519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.688519 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -210.808 Base-Backbone interact. energy: -1.062 local terms energy: -252.169973 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -66.663 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -646.034638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.034638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.034638 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -193.829 Base-Backbone interact. energy: -1.454 local terms energy: -217.987970 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -53.349 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: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -538.641357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.641357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.641357 (E_RNA) where: Base-Base interactions energy: -351.577 where: short stacking energy: -148.572 Base-Backbone interact. energy: 1.237 local terms energy: -188.301321 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -38.873 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -524.098836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.098836 (E_RNA) where: Base-Base interactions energy: -325.292 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.280 local terms energy: -198.526226 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -42.428 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -516.100097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.100097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.100097 (E_RNA) where: Base-Base interactions energy: -309.753 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.091 local terms energy: -206.255683 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -387.797572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.797572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.797572 (E_RNA) where: Base-Base interactions energy: -214.938 where: short stacking energy: -93.433 Base-Backbone interact. energy: -1.507 local terms energy: -171.352998 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -19.086 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -294.236447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.236447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.236447 (E_RNA) where: Base-Base interactions energy: -151.328 where: short stacking energy: -81.485 Base-Backbone interact. energy: 0.734 local terms energy: -143.642393 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -14.923 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: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -193.222267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.222267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.222267 (E_RNA) where: Base-Base interactions energy: -60.735 where: short stacking energy: -32.263 Base-Backbone interact. energy: -2.093 local terms energy: -130.394147 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: 4.686 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: 209 Temperature: 1.350000 Total energy: -182.320940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.320940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.320940 (E_RNA) where: Base-Base interactions energy: -58.858 where: short stacking energy: -49.003 Base-Backbone interact. energy: 1.414 local terms energy: -124.876717 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -0.233 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: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -706.068833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.068833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.068833 (E_RNA) where: Base-Base interactions energy: -467.685 where: short stacking energy: -215.843 Base-Backbone interact. energy: -0.704 local terms energy: -237.679185 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -67.562 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -703.029468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.029468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.029468 (E_RNA) where: Base-Base interactions energy: -463.168 where: short stacking energy: -186.544 Base-Backbone interact. energy: -1.313 local terms energy: -238.548255 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -608.166097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.166097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.166097 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.809 local terms energy: -224.636252 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -623.418469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.418469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.418469 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -187.175 Base-Backbone interact. energy: -0.623 local terms energy: -220.652863 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -58.758 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -510.651620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.651620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.651620 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -144.854 Base-Backbone interact. energy: -1.029 local terms energy: -207.095785 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -35.879 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -485.713170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.713170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.713170 (E_RNA) where: Base-Base interactions energy: -291.072 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.516 local terms energy: -194.124795 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -38.986 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -380.019355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.019355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.019355 (E_RNA) where: Base-Base interactions energy: -220.345 where: short stacking energy: -98.891 Base-Backbone interact. energy: -1.339 local terms energy: -158.335023 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -257.163100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.163100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.163100 (E_RNA) where: Base-Base interactions energy: -132.130 where: short stacking energy: -66.602 Base-Backbone interact. energy: -1.918 local terms energy: -123.115518 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: 13.774 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -220.165941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.165941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.165941 (E_RNA) where: Base-Base interactions energy: -87.177 where: short stacking energy: -58.871 Base-Backbone interact. energy: -0.989 local terms energy: -132.000098 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -19.267 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: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -197.838024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.838024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.838024 (E_RNA) where: Base-Base interactions energy: -70.083 where: short stacking energy: -48.415 Base-Backbone interact. energy: -0.545 local terms energy: -127.209449 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -0.732 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: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -704.553273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.553273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.553273 (E_RNA) where: Base-Base interactions energy: -448.141 where: short stacking energy: -212.712 Base-Backbone interact. energy: -0.166 local terms energy: -256.245391 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -68.246 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: 211 Temperature: 0.950000 Total energy: -726.891152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.891152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.891152 (E_RNA) where: Base-Base interactions energy: -494.170 where: short stacking energy: -208.800 Base-Backbone interact. energy: 5.317 local terms energy: -238.037595 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -67.132 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -605.622396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.622396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.622396 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -151.023 Base-Backbone interact. energy: -1.182 local terms energy: -202.918934 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -45.777 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -601.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315633 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -158.637 Base-Backbone interact. energy: -2.348 local terms energy: -212.620401 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -519.766166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.766166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.766166 (E_RNA) where: Base-Base interactions energy: -332.215 where: short stacking energy: -156.169 Base-Backbone interact. energy: -1.444 local terms energy: -186.107480 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -39.752 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -498.602064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.602064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.602064 (E_RNA) where: Base-Base interactions energy: -303.638 where: short stacking energy: -133.714 Base-Backbone interact. energy: -1.265 local terms energy: -193.699613 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -36.712 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -399.353660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.353660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.353660 (E_RNA) where: Base-Base interactions energy: -225.820 where: short stacking energy: -110.076 Base-Backbone interact. energy: -1.771 local terms energy: -171.762419 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -20.866 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: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -284.563080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.563080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.563080 (E_RNA) where: Base-Base interactions energy: -135.072 where: short stacking energy: -65.030 Base-Backbone interact. energy: -3.208 local terms energy: -146.283682 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -1.156 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -196.051715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.051715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.051715 (E_RNA) where: Base-Base interactions energy: -67.231 where: short stacking energy: -65.797 Base-Backbone interact. energy: -0.934 local terms energy: -127.886474 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -6.450 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -182.420449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.420449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.420449 (E_RNA) where: Base-Base interactions energy: -56.882 where: short stacking energy: -47.082 Base-Backbone interact. energy: -1.312 local terms energy: -124.226565 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: 8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -726.270543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.270543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.270543 (E_RNA) where: Base-Base interactions energy: -478.780 where: short stacking energy: -199.937 Base-Backbone interact. energy: -1.406 local terms energy: -246.084579 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -72.825 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -691.116682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.116682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.116682 (E_RNA) where: Base-Base interactions energy: -460.195 where: short stacking energy: -215.012 Base-Backbone interact. energy: -0.533 local terms energy: -230.388742 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -63.453 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: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -617.329843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.329843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.329843 (E_RNA) where: Base-Base interactions energy: -406.723 where: short stacking energy: -175.776 Base-Backbone interact. energy: 0.733 local terms energy: -211.339856 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.163 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -581.603830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603830 (E_RNA) where: Base-Base interactions energy: -384.255 where: short stacking energy: -147.952 Base-Backbone interact. energy: -2.006 local terms energy: -195.343784 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -42.577 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -542.051240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.051240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.051240 (E_RNA) where: Base-Base interactions energy: -349.801 where: short stacking energy: -149.599 Base-Backbone interact. energy: 3.003 local terms energy: -195.253129 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -45.963 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: 212 Temperature: 1.150000 Total energy: -475.983523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.983523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.983523 (E_RNA) where: Base-Base interactions energy: -305.934 where: short stacking energy: -112.097 Base-Backbone interact. energy: 0.630 local terms energy: -170.679751 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -376.743028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.743028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.743028 (E_RNA) where: Base-Base interactions energy: -211.861 where: short stacking energy: -99.666 Base-Backbone interact. energy: -0.256 local terms energy: -164.625645 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -11.537 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -322.556822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.556822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.556822 (E_RNA) where: Base-Base interactions energy: -178.101 where: short stacking energy: -98.602 Base-Backbone interact. energy: -1.427 local terms energy: -143.028893 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -204.781500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.781500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.781500 (E_RNA) where: Base-Base interactions energy: -59.833 where: short stacking energy: -36.302 Base-Backbone interact. energy: 2.163 local terms energy: -147.111675 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: 10.839 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -202.218738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.218738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.218738 (E_RNA) where: Base-Base interactions energy: -77.984 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.519 local terms energy: -123.715790 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: 11.645 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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -729.275916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.275916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.275916 (E_RNA) where: Base-Base interactions energy: -480.792 where: short stacking energy: -215.333 Base-Backbone interact. energy: -2.592 local terms energy: -245.892022 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -68.742 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -699.389378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.389378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.389378 (E_RNA) where: Base-Base interactions energy: -455.262 where: short stacking energy: -215.188 Base-Backbone interact. energy: -0.630 local terms energy: -243.497413 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -34.714 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: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -623.426783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.426783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.426783 (E_RNA) where: Base-Base interactions energy: -395.010 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.977 local terms energy: -227.439545 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -52.696 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: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -548.509697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.509697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.509697 (E_RNA) where: Base-Base interactions energy: -355.877 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.954 local terms energy: -191.678657 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -563.117441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.117441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117441 (E_RNA) where: Base-Base interactions energy: -360.224 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.135 local terms energy: -202.758631 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -31.338 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -470.288889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.288889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.288889 (E_RNA) where: Base-Base interactions energy: -273.139 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.506 local terms energy: -196.644343 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -36.840 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -386.196477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.196477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.196477 (E_RNA) where: Base-Base interactions energy: -231.315 where: short stacking energy: -110.087 Base-Backbone interact. energy: 2.009 local terms energy: -156.890968 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -294.643089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.643089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.643089 (E_RNA) where: Base-Base interactions energy: -155.083 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.495 local terms energy: -139.064744 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -17.972 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -188.499883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.499883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.499883 (E_RNA) where: Base-Base interactions energy: -60.431 where: short stacking energy: -49.316 Base-Backbone interact. energy: -0.519 local terms energy: -127.549453 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: 0.964 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -189.587545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.587545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.587545 (E_RNA) where: Base-Base interactions energy: -62.399 where: short stacking energy: -34.561 Base-Backbone interact. energy: -1.251 local terms energy: -125.937700 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: 4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -734.557604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.557604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.557604 (E_RNA) where: Base-Base interactions energy: -497.305 where: short stacking energy: -206.283 Base-Backbone interact. energy: 0.425 local terms energy: -237.677684 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -66.801 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: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -687.890119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.890119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.890119 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -193.523 Base-Backbone interact. energy: -3.013 local terms energy: -249.910266 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -69.795 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: 214 Temperature: 1.000000 Total energy: -604.692766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.692766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.692766 (E_RNA) where: Base-Base interactions energy: -386.035 where: short stacking energy: -182.292 Base-Backbone interact. energy: -0.518 local terms energy: -218.139504 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -569.270773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270773 (E_RNA) where: Base-Base interactions energy: -378.988 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.849 local terms energy: -189.433016 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -28.900 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -570.516562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.516562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516562 (E_RNA) where: Base-Base interactions energy: -355.609 where: short stacking energy: -162.178 Base-Backbone interact. energy: 0.572 local terms energy: -215.478963 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -449.557350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.557350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.557350 (E_RNA) where: Base-Base interactions energy: -262.242 where: short stacking energy: -126.037 Base-Backbone interact. energy: -0.146 local terms energy: -187.168818 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -30.691 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -387.244863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.244863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.244863 (E_RNA) where: Base-Base interactions energy: -225.887 where: short stacking energy: -116.058 Base-Backbone interact. energy: 4.748 local terms energy: -166.105881 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -272.618439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.618439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.618439 (E_RNA) where: Base-Base interactions energy: -134.761 where: short stacking energy: -78.566 Base-Backbone interact. energy: 4.959 local terms energy: -142.816147 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -227.878719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.878719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.878719 (E_RNA) where: Base-Base interactions energy: -112.140 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.745 local terms energy: -114.993455 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: 1.650 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -204.622183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.622183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.622183 (E_RNA) where: Base-Base interactions energy: -80.945 where: short stacking energy: -55.047 Base-Backbone interact. energy: -0.619 local terms energy: -123.058317 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -729.555376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.555376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.555376 (E_RNA) where: Base-Base interactions energy: -477.240 where: short stacking energy: -210.409 Base-Backbone interact. energy: -1.489 local terms energy: -250.826956 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -71.886 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: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -686.239357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.239357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.239357 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -207.036 Base-Backbone interact. energy: -1.537 local terms energy: -242.381780 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -69.925 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: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -611.558098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.558098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558098 (E_RNA) where: Base-Base interactions energy: -387.233 where: short stacking energy: -177.693 Base-Backbone interact. energy: -2.249 local terms energy: -222.076338 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -48.873 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: 215 Temperature: 1.050000 Total energy: -590.265183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265183 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -161.808 Base-Backbone interact. energy: 5.873 local terms energy: -193.072736 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -43.457 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: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -548.813457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.813457 (E_RNA) where: Base-Base interactions energy: -358.510 where: short stacking energy: -149.745 Base-Backbone interact. energy: 0.902 local terms energy: -191.205188 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -431.689572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.689572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.689572 (E_RNA) where: Base-Base interactions energy: -261.516 where: short stacking energy: -124.660 Base-Backbone interact. energy: -1.310 local terms energy: -168.863646 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -24.943 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -390.998147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.998147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998147 (E_RNA) where: Base-Base interactions energy: -226.729 where: short stacking energy: -105.556 Base-Backbone interact. energy: -1.563 local terms energy: -162.706156 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -30.534 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -295.111582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.111582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.111582 (E_RNA) where: Base-Base interactions energy: -141.258 where: short stacking energy: -65.273 Base-Backbone interact. energy: 1.285 local terms energy: -155.138322 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: 0.323 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: 215 Temperature: 1.300000 Total energy: -216.019301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.019301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.019301 (E_RNA) where: Base-Base interactions energy: -76.061 where: short stacking energy: -63.436 Base-Backbone interact. energy: -1.221 local terms energy: -138.736852 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.205 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -197.819310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.819310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.819310 (E_RNA) where: Base-Base interactions energy: -72.087 where: short stacking energy: -40.258 Base-Backbone interact. energy: 0.049 local terms energy: -125.781324 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -14.202 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -733.251746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.251746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.251746 (E_RNA) where: Base-Base interactions energy: -487.433 where: short stacking energy: -206.750 Base-Backbone interact. energy: -1.360 local terms energy: -244.459013 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -71.971 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: 216 Temperature: 0.950000 Total energy: -658.191288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.191288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.191288 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -197.836 Base-Backbone interact. energy: -0.960 local terms energy: -224.258390 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -645.866802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.866802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.866802 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -188.008 Base-Backbone interact. energy: -0.618 local terms energy: -228.947298 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -594.228372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.228372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228372 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -173.430 Base-Backbone interact. energy: 0.266 local terms energy: -204.243924 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -47.365 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: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -514.272663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.272663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.272663 (E_RNA) where: Base-Base interactions energy: -298.176 where: short stacking energy: -136.417 Base-Backbone interact. energy: -1.815 local terms energy: -214.282242 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -39.380 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: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -456.777034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.777034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.777034 (E_RNA) where: Base-Base interactions energy: -275.480 where: short stacking energy: -131.349 Base-Backbone interact. energy: 1.416 local terms energy: -182.712677 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -34.957 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -371.048203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.048203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.048203 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -96.536 Base-Backbone interact. energy: -0.885 local terms energy: -134.132935 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -10.937 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: 216 Temperature: 1.250000 Total energy: -326.917766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.917766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.917766 (E_RNA) where: Base-Base interactions energy: -175.795 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.697 local terms energy: -150.425387 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -10.769 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: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -210.066453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.066453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.066453 (E_RNA) where: Base-Base interactions energy: -79.684 where: short stacking energy: -62.612 Base-Backbone interact. energy: -1.109 local terms energy: -129.273168 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -2.599 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -201.810672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.810672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.810672 (E_RNA) where: Base-Base interactions energy: -72.790 where: short stacking energy: -47.280 Base-Backbone interact. energy: 0.489 local terms energy: -129.509883 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: 4.035 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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -727.677348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.677348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.677348 (E_RNA) where: Base-Base interactions energy: -477.210 where: short stacking energy: -200.596 Base-Backbone interact. energy: -1.125 local terms energy: -249.341983 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -69.204 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: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -669.831614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.831614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.831614 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -208.472 Base-Backbone interact. energy: -1.241 local terms energy: -230.471112 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -656.405493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.405493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.405493 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -187.567 Base-Backbone interact. energy: -1.379 local terms energy: -237.904516 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -63.995 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -591.870302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870302 (E_RNA) where: Base-Base interactions energy: -377.867 where: short stacking energy: -171.106 Base-Backbone interact. energy: 1.433 local terms energy: -215.436595 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -51.867 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -513.531591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.531591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.531591 (E_RNA) where: Base-Base interactions energy: -313.337 where: short stacking energy: -147.214 Base-Backbone interact. energy: -1.955 local terms energy: -198.240290 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -40.513 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -468.313598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.313598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.313598 (E_RNA) where: Base-Base interactions energy: -279.919 where: short stacking energy: -133.802 Base-Backbone interact. energy: -0.920 local terms energy: -187.474312 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -35.716 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -392.256600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.256600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.256600 (E_RNA) where: Base-Base interactions energy: -221.795 where: short stacking energy: -99.655 Base-Backbone interact. energy: -3.016 local terms energy: -167.444860 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -225.568952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.568952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.568952 (E_RNA) where: Base-Base interactions energy: -94.657 where: short stacking energy: -88.521 Base-Backbone interact. energy: 0.804 local terms energy: -131.715306 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -1.796 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -298.131795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.131795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.131795 (E_RNA) where: Base-Base interactions energy: -165.384 where: short stacking energy: -83.668 Base-Backbone interact. energy: -0.504 local terms energy: -132.243123 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -178.241936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.241936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.241936 (E_RNA) where: Base-Base interactions energy: -66.840 where: short stacking energy: -51.475 Base-Backbone interact. energy: 1.870 local terms energy: -113.272233 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: 9.432 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: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -742.129549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.129549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.129549 (E_RNA) where: Base-Base interactions energy: -497.135 where: short stacking energy: -208.456 Base-Backbone interact. energy: -1.475 local terms energy: -243.519913 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -67.276 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: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -655.075045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.075045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.075045 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -184.671 Base-Backbone interact. energy: -0.835 local terms energy: -234.386486 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -637.485321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.485321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.485321 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -174.560 Base-Backbone interact. energy: -1.321 local terms energy: -222.942563 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -35.148 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -566.900110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.900110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.900110 (E_RNA) where: Base-Base interactions energy: -354.572 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.927 local terms energy: -211.400652 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -38.803 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -530.770766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.770766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.770766 (E_RNA) where: Base-Base interactions energy: -336.518 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.178 local terms energy: -194.075593 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -441.588950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.588950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.588950 (E_RNA) where: Base-Base interactions energy: -262.402 where: short stacking energy: -131.955 Base-Backbone interact. energy: 0.750 local terms energy: -179.937068 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -29.738 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -374.661540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.661540 (E_RNA) where: Base-Base interactions energy: -213.270 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.429 local terms energy: -160.963265 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -19.687 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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -230.463152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.463152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.463152 (E_RNA) where: Base-Base interactions energy: -86.233 where: short stacking energy: -73.670 Base-Backbone interact. energy: 1.110 local terms energy: -145.339877 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -282.436751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.436751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.436751 (E_RNA) where: Base-Base interactions energy: -142.582 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.662 local terms energy: -139.192522 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -7.828 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -184.288465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.288465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.288465 (E_RNA) where: Base-Base interactions energy: -51.638 where: short stacking energy: -50.765 Base-Backbone interact. energy: -1.439 local terms energy: -131.211103 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: 2.992 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -722.966212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.966212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.966212 (E_RNA) where: Base-Base interactions energy: -466.836 where: short stacking energy: -211.120 Base-Backbone interact. energy: 0.694 local terms energy: -256.824100 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -67.346 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: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -681.896301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.896301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.896301 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -191.980 Base-Backbone interact. energy: -2.217 local terms energy: -239.759019 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -615.905925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.905925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.905925 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -163.921 Base-Backbone interact. energy: -1.382 local terms energy: -220.739473 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -52.545 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -589.794964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794964 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.384 local terms energy: -215.348933 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -43.664 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -575.177560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177560 (E_RNA) where: Base-Base interactions energy: -367.055 where: short stacking energy: -170.332 Base-Backbone interact. energy: -1.110 local terms energy: -207.012680 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -409.402056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.402056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.402056 (E_RNA) where: Base-Base interactions energy: -242.559 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.286 local terms energy: -166.557653 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -349.702875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.702875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.702875 (E_RNA) where: Base-Base interactions energy: -198.865 where: short stacking energy: -91.962 Base-Backbone interact. energy: 1.705 local terms energy: -152.542751 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -212.249424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.249424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.249424 (E_RNA) where: Base-Base interactions energy: -86.648 where: short stacking energy: -62.030 Base-Backbone interact. energy: 0.833 local terms energy: -126.434264 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: 1.672 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -217.956248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.956248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.956248 (E_RNA) where: Base-Base interactions energy: -94.136 where: short stacking energy: -54.656 Base-Backbone interact. energy: 0.311 local terms energy: -124.131192 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: 6.504 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -205.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.805269 (E_RNA) where: Base-Base interactions energy: -76.233 where: short stacking energy: -72.687 Base-Backbone interact. energy: -1.507 local terms energy: -128.065153 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -729.490520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.490520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.490520 (E_RNA) where: Base-Base interactions energy: -489.888 where: short stacking energy: -194.931 Base-Backbone interact. energy: 4.790 local terms energy: -244.392724 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -69.424 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: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -680.102778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.102778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.102778 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -199.215 Base-Backbone interact. energy: 0.374 local terms energy: -242.788618 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -621.140305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.140305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.140305 (E_RNA) where: Base-Base interactions energy: -400.149 where: short stacking energy: -186.241 Base-Backbone interact. energy: -1.857 local terms energy: -219.134105 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -604.007196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.007196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.007196 (E_RNA) where: Base-Base interactions energy: -371.331 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.403 local terms energy: -232.273216 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -583.224001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.224001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224001 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -177.620 Base-Backbone interact. energy: 2.677 local terms energy: -202.797582 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -417.764664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.764664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.764664 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -126.845 Base-Backbone interact. energy: -0.437 local terms energy: -186.793280 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -30.054 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -392.847960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.847960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.847960 (E_RNA) where: Base-Base interactions energy: -230.456 where: short stacking energy: -106.574 Base-Backbone interact. energy: -1.262 local terms energy: -161.129683 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -209.673547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.673547 (E_RNA) where: Base-Base interactions energy: -62.633 where: short stacking energy: -50.154 Base-Backbone interact. energy: 2.019 local terms energy: -149.059330 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: 3.642 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -185.969253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.969253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.969253 (E_RNA) where: Base-Base interactions energy: -47.896 where: short stacking energy: -41.487 Base-Backbone interact. energy: -1.463 local terms energy: -136.610968 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: 7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -197.352389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.352389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.352389 (E_RNA) where: Base-Base interactions energy: -72.844 where: short stacking energy: -49.753 Base-Backbone interact. energy: -0.516 local terms energy: -123.992506 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: 9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -740.819934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.819934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.819934 (E_RNA) where: Base-Base interactions energy: -491.595 where: short stacking energy: -209.630 Base-Backbone interact. energy: -0.816 local terms energy: -248.408169 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -69.756 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: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -703.697517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.697517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.697517 (E_RNA) where: Base-Base interactions energy: -456.593 where: short stacking energy: -204.949 Base-Backbone interact. energy: -0.909 local terms energy: -246.195441 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -66.847 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -620.204673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.204673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.204673 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -186.106 Base-Backbone interact. energy: -0.796 local terms energy: -214.732988 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -51.417 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -587.256932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.256932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256932 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -169.379 Base-Backbone interact. energy: -1.162 local terms energy: -210.787787 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -526.396360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.396360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.396360 (E_RNA) where: Base-Base interactions energy: -327.978 where: short stacking energy: -152.005 Base-Backbone interact. energy: -1.543 local terms energy: -196.875584 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -44.037 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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -399.247751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.247751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.247751 (E_RNA) where: Base-Base interactions energy: -236.022 where: short stacking energy: -106.889 Base-Backbone interact. energy: -1.171 local terms energy: -162.054869 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -23.001 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -410.793628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.793628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.793628 (E_RNA) where: Base-Base interactions energy: -239.363 where: short stacking energy: -107.059 Base-Backbone interact. energy: -1.409 local terms energy: -170.021894 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -33.820 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -249.920911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.920911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.920911 (E_RNA) where: Base-Base interactions energy: -113.908 where: short stacking energy: -62.046 Base-Backbone interact. energy: -0.479 local terms energy: -135.534075 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: 2.577 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -204.588254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.588254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.588254 (E_RNA) where: Base-Base interactions energy: -70.032 where: short stacking energy: -50.817 Base-Backbone interact. energy: -1.586 local terms energy: -132.970614 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: 7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -188.323932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.323932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.323932 (E_RNA) where: Base-Base interactions energy: -71.063 where: short stacking energy: -59.628 Base-Backbone interact. energy: 2.155 local terms energy: -119.416214 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: 9.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -745.274510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.274510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.274510 (E_RNA) where: Base-Base interactions energy: -502.783 where: short stacking energy: -208.748 Base-Backbone interact. energy: -0.839 local terms energy: -241.652222 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -73.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -689.089379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.089379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.089379 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -200.321 Base-Backbone interact. energy: 0.861 local terms energy: -241.826374 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -632.037170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.037170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.037170 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -188.491 Base-Backbone interact. energy: -1.421 local terms energy: -222.085597 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -58.695 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: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -601.242455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.242455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.242455 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.236 local terms energy: -203.408179 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -38.071 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -531.062710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.062710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.062710 (E_RNA) where: Base-Base interactions energy: -329.162 where: short stacking energy: -163.849 Base-Backbone interact. energy: -2.908 local terms energy: -198.992799 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -49.926 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -421.968187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.968187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.968187 (E_RNA) where: Base-Base interactions energy: -247.658 where: short stacking energy: -111.241 Base-Backbone interact. energy: -1.855 local terms energy: -172.454843 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -14.434 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: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -411.848646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.848646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.848646 (E_RNA) where: Base-Base interactions energy: -257.906 where: short stacking energy: -124.697 Base-Backbone interact. energy: -1.171 local terms energy: -152.771419 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -23.540 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: 222 Temperature: 1.250000 Total energy: -279.075694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.075694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.075694 (E_RNA) where: Base-Base interactions energy: -125.484 where: short stacking energy: -84.190 Base-Backbone interact. energy: -1.525 local terms energy: -152.066536 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -8.005 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: 222 Temperature: 1.300000 Total energy: -194.441264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.441264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.441264 (E_RNA) where: Base-Base interactions energy: -60.178 where: short stacking energy: -43.420 Base-Backbone interact. energy: -1.667 local terms energy: -132.596632 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: 2.551 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -172.179321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.179321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.179321 (E_RNA) where: Base-Base interactions energy: -53.918 where: short stacking energy: -46.378 Base-Backbone interact. energy: -1.218 local terms energy: -117.043450 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -18.989 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -740.688693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.688693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.688693 (E_RNA) where: Base-Base interactions energy: -495.331 where: short stacking energy: -214.269 Base-Backbone interact. energy: -0.892 local terms energy: -244.465214 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -66.101 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -671.334013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.334013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.334013 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -190.840 Base-Backbone interact. energy: -0.416 local terms energy: -233.047798 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -640.462053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.462053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.462053 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -178.596 Base-Backbone interact. energy: -0.405 local terms energy: -224.011990 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -53.177 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -580.386413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386413 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -161.310 Base-Backbone interact. energy: 0.230 local terms energy: -185.229942 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -44.744 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -580.549067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549067 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -170.461 Base-Backbone interact. energy: 0.496 local terms energy: -202.507434 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -400.037737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.037737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.037737 (E_RNA) where: Base-Base interactions energy: -231.243 where: short stacking energy: -117.268 Base-Backbone interact. energy: 1.767 local terms energy: -170.562086 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -18.907 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: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -362.075372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.075372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.075372 (E_RNA) where: Base-Base interactions energy: -201.378 where: short stacking energy: -101.285 Base-Backbone interact. energy: -0.410 local terms energy: -160.287220 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -18.795 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: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -260.082839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.082839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.082839 (E_RNA) where: Base-Base interactions energy: -124.763 where: short stacking energy: -73.155 Base-Backbone interact. energy: 1.208 local terms energy: -136.527909 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -11.283 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -202.047635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.047635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.047635 (E_RNA) where: Base-Base interactions energy: -49.271 where: short stacking energy: -46.994 Base-Backbone interact. energy: -0.479 local terms energy: -152.297575 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -186.956801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.956801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.956801 (E_RNA) where: Base-Base interactions energy: -57.995 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.615 local terms energy: -128.346548 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: 7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -734.081499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.081499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.081499 (E_RNA) where: Base-Base interactions energy: -488.065 where: short stacking energy: -211.059 Base-Backbone interact. energy: 0.546 local terms energy: -246.562352 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -67.760 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -675.758238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.758238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.758238 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -203.170 Base-Backbone interact. energy: -0.809 local terms energy: -230.950952 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -63.757 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: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -661.717611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.717611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.717611 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -199.931 Base-Backbone interact. energy: -1.081 local terms energy: -218.293568 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -58.679 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -607.399565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.399565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.399565 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.718 local terms energy: -201.445061 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -48.710 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -569.121096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.121096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.121096 (E_RNA) where: Base-Base interactions energy: -376.474 where: short stacking energy: -162.762 Base-Backbone interact. energy: -1.416 local terms energy: -191.230272 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -40.359 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -402.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.261333 (E_RNA) where: Base-Base interactions energy: -248.664 where: short stacking energy: -105.960 Base-Backbone interact. energy: -0.495 local terms energy: -153.102184 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -345.647105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.647105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.647105 (E_RNA) where: Base-Base interactions energy: -199.405 where: short stacking energy: -100.321 Base-Backbone interact. energy: -1.705 local terms energy: -144.536510 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -278.504736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.504736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.504736 (E_RNA) where: Base-Base interactions energy: -152.075 where: short stacking energy: -64.608 Base-Backbone interact. energy: 3.073 local terms energy: -129.502084 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -1.619 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -211.142078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.142078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.142078 (E_RNA) where: Base-Base interactions energy: -72.032 where: short stacking energy: -67.588 Base-Backbone interact. energy: -0.758 local terms energy: -138.351905 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -190.795080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.795080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.795080 (E_RNA) where: Base-Base interactions energy: -64.282 where: short stacking energy: -46.421 Base-Backbone interact. energy: 0.211 local terms energy: -126.723878 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: 5.276 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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -746.409863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.409863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.409863 (E_RNA) where: Base-Base interactions energy: -496.200 where: short stacking energy: -208.717 Base-Backbone interact. energy: -2.764 local terms energy: -247.445755 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -68.784 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -673.553376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.553376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.553376 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -202.883 Base-Backbone interact. energy: -0.474 local terms energy: -231.950001 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -68.086 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: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -656.493591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.493591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.493591 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -193.074 Base-Backbone interact. energy: -1.570 local terms energy: -240.878541 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -25.680 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -603.815526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815526 (E_RNA) where: Base-Base interactions energy: -403.984 where: short stacking energy: -157.721 Base-Backbone interact. energy: -2.945 local terms energy: -196.886999 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -46.220 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -554.727043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727043 (E_RNA) where: Base-Base interactions energy: -361.239 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.898 local terms energy: -192.590278 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -43.466 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -437.786218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.786218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.786218 (E_RNA) where: Base-Base interactions energy: -262.593 where: short stacking energy: -129.666 Base-Backbone interact. energy: -1.857 local terms energy: -173.336087 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -362.528348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.528348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.528348 (E_RNA) where: Base-Base interactions energy: -200.187 where: short stacking energy: -118.711 Base-Backbone interact. energy: -1.806 local terms energy: -160.535247 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -20.198 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -242.264063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.264063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.264063 (E_RNA) where: Base-Base interactions energy: -108.533 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.750 local terms energy: -132.980385 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -3.919 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -212.516453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.516453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.516453 (E_RNA) where: Base-Base interactions energy: -82.705 where: short stacking energy: -65.617 Base-Backbone interact. energy: -0.321 local terms energy: -129.490412 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -1.410 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -206.977837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.977837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.977837 (E_RNA) where: Base-Base interactions energy: -66.749 where: short stacking energy: -55.704 Base-Backbone interact. energy: -0.670 local terms energy: -139.558567 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.299 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -729.889661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.889661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.889661 (E_RNA) where: Base-Base interactions energy: -480.092 where: short stacking energy: -218.231 Base-Backbone interact. energy: -0.299 local terms energy: -249.498605 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -720.409174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.409174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.409174 (E_RNA) where: Base-Base interactions energy: -493.790 where: short stacking energy: -204.086 Base-Backbone interact. energy: 4.304 local terms energy: -230.923411 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -71.033 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: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -642.242437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.242437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.242437 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -182.182 Base-Backbone interact. energy: -0.189 local terms energy: -226.111687 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -55.645 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -593.867314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.867314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867314 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -164.021 Base-Backbone interact. energy: -2.196 local terms energy: -211.690361 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -574.217797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217797 (E_RNA) where: Base-Base interactions energy: -371.282 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.346 local terms energy: -202.589660 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -44.836 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -401.452610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.452610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.452610 (E_RNA) where: Base-Base interactions energy: -236.651 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.166 local terms energy: -164.635783 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -33.911 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: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -397.878471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.878471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.878471 (E_RNA) where: Base-Base interactions energy: -216.276 where: short stacking energy: -104.846 Base-Backbone interact. energy: 2.633 local terms energy: -184.235003 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -15.900 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: 226 Temperature: 1.250000 Total energy: -236.110805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.110805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.110805 (E_RNA) where: Base-Base interactions energy: -85.618 where: short stacking energy: -62.107 Base-Backbone interact. energy: 3.474 local terms energy: -153.966491 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -8.585 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: 226 Temperature: 1.300000 Total energy: -210.050056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.050056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.050056 (E_RNA) where: Base-Base interactions energy: -85.541 where: short stacking energy: -73.700 Base-Backbone interact. energy: -0.386 local terms energy: -124.122519 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -6.828 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -203.630600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.630600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.630600 (E_RNA) where: Base-Base interactions energy: -74.623 where: short stacking energy: -38.481 Base-Backbone interact. energy: -1.775 local terms energy: -127.232369 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -2.432 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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -723.291891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.291891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.291891 (E_RNA) where: Base-Base interactions energy: -481.400 where: short stacking energy: -226.578 Base-Backbone interact. energy: -0.943 local terms energy: -240.948678 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -67.997 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -695.468585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.468585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.468585 (E_RNA) where: Base-Base interactions energy: -479.950 where: short stacking energy: -194.231 Base-Backbone interact. energy: -0.304 local terms energy: -215.215127 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -639.970744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.970744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.970744 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -195.693 Base-Backbone interact. energy: 0.156 local terms energy: -207.606561 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -63.141 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -577.554403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.554403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554403 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.577 local terms energy: -192.043174 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -42.940 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -563.232225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.232225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232225 (E_RNA) where: Base-Base interactions energy: -364.166 where: short stacking energy: -162.569 Base-Backbone interact. energy: -3.003 local terms energy: -196.062832 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -45.355 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -432.698031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.698031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.698031 (E_RNA) where: Base-Base interactions energy: -262.333 where: short stacking energy: -117.634 Base-Backbone interact. energy: -0.886 local terms energy: -169.479177 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -28.823 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -346.659756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.659756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.659756 (E_RNA) where: Base-Base interactions energy: -195.129 where: short stacking energy: -69.548 Base-Backbone interact. energy: -2.586 local terms energy: -148.944776 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -220.980718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.980718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.980718 (E_RNA) where: Base-Base interactions energy: -74.790 where: short stacking energy: -67.421 Base-Backbone interact. energy: -0.136 local terms energy: -146.053956 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -9.503 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -204.533347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.533347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.533347 (E_RNA) where: Base-Base interactions energy: -74.634 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.320 local terms energy: -129.578961 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -5.137 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -211.516164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.516164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.516164 (E_RNA) where: Base-Base interactions energy: -98.539 where: short stacking energy: -57.558 Base-Backbone interact. energy: 0.979 local terms energy: -113.957077 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: 5.438 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: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -705.114315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.114315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.114315 (E_RNA) where: Base-Base interactions energy: -458.102 where: short stacking energy: -202.867 Base-Backbone interact. energy: -0.597 local terms energy: -246.414892 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -703.338066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.338066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.338066 (E_RNA) where: Base-Base interactions energy: -460.011 where: short stacking energy: -199.370 Base-Backbone interact. energy: -0.517 local terms energy: -242.810027 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -66.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -666.612042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.612042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.612042 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -179.525 Base-Backbone interact. energy: -0.627 local terms energy: -223.240117 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -583.286079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286079 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.555 local terms energy: -193.264916 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -42.867 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -546.326154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.326154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.326154 (E_RNA) where: Base-Base interactions energy: -353.478 where: short stacking energy: -154.142 Base-Backbone interact. energy: -1.429 local terms energy: -191.418943 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -47.964 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -414.577513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.577513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.577513 (E_RNA) where: Base-Base interactions energy: -252.045 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.077 local terms energy: -162.454559 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -316.814819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.814819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.814819 (E_RNA) where: Base-Base interactions energy: -180.507 where: short stacking energy: -87.846 Base-Backbone interact. energy: -0.482 local terms energy: -135.826255 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -223.041129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.041129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.041129 (E_RNA) where: Base-Base interactions energy: -91.009 where: short stacking energy: -77.415 Base-Backbone interact. energy: 0.803 local terms energy: -132.835592 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -194.300930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.300930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.300930 (E_RNA) where: Base-Base interactions energy: -49.283 where: short stacking energy: -47.819 Base-Backbone interact. energy: -1.120 local terms energy: -143.898340 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -30.714 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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -227.271346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.271346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.271346 (E_RNA) where: Base-Base interactions energy: -96.202 where: short stacking energy: -56.157 Base-Backbone interact. energy: -0.571 local terms energy: -130.498229 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: 2.976 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: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -706.840040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.840040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.840040 (E_RNA) where: Base-Base interactions energy: -471.965 where: short stacking energy: -224.070 Base-Backbone interact. energy: -0.736 local terms energy: -234.138799 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -66.645 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -729.346859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.346859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.346859 (E_RNA) where: Base-Base interactions energy: -478.907 where: short stacking energy: -202.651 Base-Backbone interact. energy: -1.160 local terms energy: -249.279704 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -69.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -674.453294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.453294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.453294 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -187.441 Base-Backbone interact. energy: -0.752 local terms energy: -228.320347 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -57.792 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -588.795248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795248 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -164.922 Base-Backbone interact. energy: -1.166 local terms energy: -215.983903 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -57.793 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: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -571.399591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399591 (E_RNA) where: Base-Base interactions energy: -365.399 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.576 local terms energy: -205.424580 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -45.730 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -449.258431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.258431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.258431 (E_RNA) where: Base-Base interactions energy: -247.609 where: short stacking energy: -135.691 Base-Backbone interact. energy: 0.043 local terms energy: -201.692118 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -34.232 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -312.264152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.264152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.264152 (E_RNA) where: Base-Base interactions energy: -150.739 where: short stacking energy: -88.255 Base-Backbone interact. energy: 0.257 local terms energy: -161.781451 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -17.274 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -211.030884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.030884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.030884 (E_RNA) where: Base-Base interactions energy: -84.083 where: short stacking energy: -67.296 Base-Backbone interact. energy: -0.173 local terms energy: -126.775147 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -1.280 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -188.968378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.968378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.968378 (E_RNA) where: Base-Base interactions energy: -64.621 where: short stacking energy: -41.119 Base-Backbone interact. energy: -0.846 local terms energy: -123.502192 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.003 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -217.218155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.218155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.218155 (E_RNA) where: Base-Base interactions energy: -95.061 where: short stacking energy: -55.543 Base-Backbone interact. energy: 1.439 local terms energy: -123.596388 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -15.352 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -738.264657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.264657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.264657 (E_RNA) where: Base-Base interactions energy: -490.714 where: short stacking energy: -217.703 Base-Backbone interact. energy: 0.555 local terms energy: -248.105261 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -692.499527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.499527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.499527 (E_RNA) where: Base-Base interactions energy: -452.308 where: short stacking energy: -204.520 Base-Backbone interact. energy: -1.481 local terms energy: -238.710971 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -61.176 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: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -678.341336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.341336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.341336 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -201.689 Base-Backbone interact. energy: -0.366 local terms energy: -238.854873 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -73.283 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -551.716525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.716525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.716525 (E_RNA) where: Base-Base interactions energy: -350.647 where: short stacking energy: -133.484 Base-Backbone interact. energy: -1.240 local terms energy: -199.829941 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.538 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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -583.772361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772361 (E_RNA) where: Base-Base interactions energy: -371.657 where: short stacking energy: -175.753 Base-Backbone interact. energy: -0.742 local terms energy: -211.373323 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -53.158 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -469.306763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.306763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.306763 (E_RNA) where: Base-Base interactions energy: -299.481 where: short stacking energy: -141.118 Base-Backbone interact. energy: -1.503 local terms energy: -168.322489 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -23.427 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -233.163166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.163166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.163166 (E_RNA) where: Base-Base interactions energy: -95.561 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.602 local terms energy: -136.999465 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -18.783 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: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -257.820312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.820312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820312 (E_RNA) where: Base-Base interactions energy: -114.541 where: short stacking energy: -75.947 Base-Backbone interact. energy: -0.910 local terms energy: -142.369625 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -14.833 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -207.982899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.982899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.982899 (E_RNA) where: Base-Base interactions energy: -59.089 where: short stacking energy: -46.671 Base-Backbone interact. energy: -0.709 local terms energy: -148.185028 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -9.726 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -198.415496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.415496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.415496 (E_RNA) where: Base-Base interactions energy: -81.074 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.857 local terms energy: -116.485320 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: 6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -736.234179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.234179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.234179 (E_RNA) where: Base-Base interactions energy: -485.937 where: short stacking energy: -211.049 Base-Backbone interact. energy: -1.360 local terms energy: -248.937279 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -689.465309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.465309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.465309 (E_RNA) where: Base-Base interactions energy: -458.483 where: short stacking energy: -211.266 Base-Backbone interact. energy: -0.454 local terms energy: -230.528771 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -34.282 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -671.531295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.531295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.531295 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -207.883 Base-Backbone interact. energy: 1.194 local terms energy: -221.259873 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -60.657 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -553.703202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703202 (E_RNA) where: Base-Base interactions energy: -339.778 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.444 local terms energy: -213.480732 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.738 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -542.771401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.771401 (E_RNA) where: Base-Base interactions energy: -339.360 where: short stacking energy: -158.475 Base-Backbone interact. energy: 0.202 local terms energy: -203.613957 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -41.962 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -443.111670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.111670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.111670 (E_RNA) where: Base-Base interactions energy: -256.748 where: short stacking energy: -129.488 Base-Backbone interact. energy: -1.426 local terms energy: -184.937140 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -32.805 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: 231 Temperature: 1.200000 Total energy: -228.770755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.770755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.770755 (E_RNA) where: Base-Base interactions energy: -80.267 where: short stacking energy: -66.896 Base-Backbone interact. energy: -1.131 local terms energy: -147.372926 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: 1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -225.332001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.332001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.332001 (E_RNA) where: Base-Base interactions energy: -82.617 where: short stacking energy: -62.641 Base-Backbone interact. energy: -3.093 local terms energy: -139.621097 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: 8.304 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -210.495550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.495550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.495550 (E_RNA) where: Base-Base interactions energy: -82.248 where: short stacking energy: -35.417 Base-Backbone interact. energy: 0.906 local terms energy: -129.153717 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -15.068 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -180.787918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.787918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.787918 (E_RNA) where: Base-Base interactions energy: -48.778 where: short stacking energy: -34.046 Base-Backbone interact. energy: -1.135 local terms energy: -130.874493 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: 11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -735.931041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.931041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.931041 (E_RNA) where: Base-Base interactions energy: -479.138 where: short stacking energy: -194.529 Base-Backbone interact. energy: -1.046 local terms energy: -255.746346 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -66.769 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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -688.879803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.879803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.879803 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -187.678 Base-Backbone interact. energy: -2.345 local terms energy: -249.987135 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -684.238367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.238367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.238367 (E_RNA) where: Base-Base interactions energy: -450.379 where: short stacking energy: -194.096 Base-Backbone interact. energy: 0.269 local terms energy: -234.127779 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -64.616 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: 232 Temperature: 1.050000 Total energy: -528.313194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.313194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.313194 (E_RNA) where: Base-Base interactions energy: -324.318 where: short stacking energy: -163.159 Base-Backbone interact. energy: 1.530 local terms energy: -205.525518 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -44.305 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -530.602671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.602671 (E_RNA) where: Base-Base interactions energy: -320.613 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.635 local terms energy: -209.355329 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -443.380150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.380150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.380150 (E_RNA) where: Base-Base interactions energy: -277.062 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.685 local terms energy: -165.633277 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -21.810 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: 232 Temperature: 1.200000 Total energy: -239.965656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.965656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.965656 (E_RNA) where: Base-Base interactions energy: -100.054 where: short stacking energy: -73.384 Base-Backbone interact. energy: -0.714 local terms energy: -139.196939 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -221.972247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.972247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.972247 (E_RNA) where: Base-Base interactions energy: -88.819 where: short stacking energy: -46.989 Base-Backbone interact. energy: 0.558 local terms energy: -133.711407 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: 8.823 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -215.017030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.017030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.017030 (E_RNA) where: Base-Base interactions energy: -81.649 where: short stacking energy: -58.173 Base-Backbone interact. energy: 0.998 local terms energy: -134.365197 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -10.329 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: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -199.238632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.238632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.238632 (E_RNA) where: Base-Base interactions energy: -71.764 where: short stacking energy: -37.636 Base-Backbone interact. energy: 3.352 local terms energy: -130.826664 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: 10.297 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: 233 Temperature: 0.900000 Total energy: -732.265311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.265311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.265311 (E_RNA) where: Base-Base interactions energy: -487.272 where: short stacking energy: -210.466 Base-Backbone interact. energy: 1.582 local terms energy: -246.574430 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -66.017 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: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -667.222620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.222620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.222620 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -201.613 Base-Backbone interact. energy: -0.088 local terms energy: -247.963419 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -64.552 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: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -680.904496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.904496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.904496 (E_RNA) where: Base-Base interactions energy: -454.991 where: short stacking energy: -205.229 Base-Backbone interact. energy: 1.147 local terms energy: -227.060501 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -537.357203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.357203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357203 (E_RNA) where: Base-Base interactions energy: -337.576 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.774 local terms energy: -199.006833 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -544.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.119410 (E_RNA) where: Base-Base interactions energy: -335.746 where: short stacking energy: -165.354 Base-Backbone interact. energy: -1.435 local terms energy: -206.939031 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -44.459 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -447.336417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.336417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.336417 (E_RNA) where: Base-Base interactions energy: -266.914 where: short stacking energy: -116.047 Base-Backbone interact. energy: -1.743 local terms energy: -178.680178 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -246.071729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.071729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.071729 (E_RNA) where: Base-Base interactions energy: -112.360 where: short stacking energy: -62.279 Base-Backbone interact. energy: 0.811 local terms energy: -134.522389 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.279 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -218.099382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.099382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.099382 (E_RNA) where: Base-Base interactions energy: -95.924 where: short stacking energy: -64.114 Base-Backbone interact. energy: -1.244 local terms energy: -120.931960 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: 4.903 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: 233 Temperature: 1.300000 Total energy: -209.130317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.130317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.130317 (E_RNA) where: Base-Base interactions energy: -51.855 where: short stacking energy: -40.784 Base-Backbone interact. energy: 0.785 local terms energy: -158.060033 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -183.230677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.230677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.230677 (E_RNA) where: Base-Base interactions energy: -69.722 where: short stacking energy: -48.001 Base-Backbone interact. energy: -1.443 local terms energy: -112.065495 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: 10.615 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: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -730.616519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.616519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.616519 (E_RNA) where: Base-Base interactions energy: -488.492 where: short stacking energy: -213.183 Base-Backbone interact. energy: -0.951 local terms energy: -241.173524 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -69.704 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -671.947737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.947737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.947737 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -196.734 Base-Backbone interact. energy: -1.401 local terms energy: -238.803192 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -690.118096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.118096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.118096 (E_RNA) where: Base-Base interactions energy: -454.438 where: short stacking energy: -198.636 Base-Backbone interact. energy: -0.710 local terms energy: -234.969782 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -529.832174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.832174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.832174 (E_RNA) where: Base-Base interactions energy: -315.536 where: short stacking energy: -130.299 Base-Backbone interact. energy: 0.397 local terms energy: -214.692796 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -519.271890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.271890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.271890 (E_RNA) where: Base-Base interactions energy: -342.573 where: short stacking energy: -141.098 Base-Backbone interact. energy: 1.453 local terms energy: -178.152164 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -21.471 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: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -435.684741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.684741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.684741 (E_RNA) where: Base-Base interactions energy: -243.761 where: short stacking energy: -138.952 Base-Backbone interact. energy: -1.069 local terms energy: -190.854564 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -46.924 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -304.787164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.787164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.787164 (E_RNA) where: Base-Base interactions energy: -152.641 where: short stacking energy: -94.628 Base-Backbone interact. energy: 2.683 local terms energy: -154.829581 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -219.539265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.539265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.539265 (E_RNA) where: Base-Base interactions energy: -72.051 where: short stacking energy: -58.035 Base-Backbone interact. energy: -1.427 local terms energy: -146.061519 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -5.477 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -218.256917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.256917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.256917 (E_RNA) where: Base-Base interactions energy: -86.331 where: short stacking energy: -66.359 Base-Backbone interact. energy: 0.956 local terms energy: -132.882349 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -24.162 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -191.901043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.901043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.901043 (E_RNA) where: Base-Base interactions energy: -68.846 where: short stacking energy: -49.692 Base-Backbone interact. energy: 3.301 local terms energy: -126.356530 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: 10.909 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -730.178147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.178147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.178147 (E_RNA) where: Base-Base interactions energy: -489.022 where: short stacking energy: -186.594 Base-Backbone interact. energy: 0.488 local terms energy: -241.644015 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -65.681 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -706.781894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.781894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.781894 (E_RNA) where: Base-Base interactions energy: -482.901 where: short stacking energy: -211.702 Base-Backbone interact. energy: -0.525 local terms energy: -223.355785 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -62.822 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -673.876701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.876701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.876701 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -195.040 Base-Backbone interact. energy: -2.046 local terms energy: -231.510735 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -568.871461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.871461 (E_RNA) where: Base-Base interactions energy: -353.315 where: short stacking energy: -176.733 Base-Backbone interact. energy: -0.564 local terms energy: -214.992765 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -47.919 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -538.865864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.865864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.865864 (E_RNA) where: Base-Base interactions energy: -343.106 where: short stacking energy: -141.881 Base-Backbone interact. energy: -2.062 local terms energy: -193.697327 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -45.894 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: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -454.020982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.020982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.020982 (E_RNA) where: Base-Base interactions energy: -270.071 where: short stacking energy: -126.275 Base-Backbone interact. energy: -1.150 local terms energy: -182.799819 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -22.259 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -341.641224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.641224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.641224 (E_RNA) where: Base-Base interactions energy: -183.256 where: short stacking energy: -90.105 Base-Backbone interact. energy: -1.961 local terms energy: -156.423844 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -233.307476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.307476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.307476 (E_RNA) where: Base-Base interactions energy: -109.980 where: short stacking energy: -76.686 Base-Backbone interact. energy: 2.312 local terms energy: -125.639340 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -8.350 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -203.568270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.568270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.568270 (E_RNA) where: Base-Base interactions energy: -79.498 where: short stacking energy: -50.442 Base-Backbone interact. energy: -1.032 local terms energy: -123.037807 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: 10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -196.446988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.446988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.446988 (E_RNA) where: Base-Base interactions energy: -77.355 where: short stacking energy: -73.676 Base-Backbone interact. energy: -0.933 local terms energy: -118.159452 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -0.300 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -763.606356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.606356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.606356 (E_RNA) where: Base-Base interactions energy: -508.436 where: short stacking energy: -206.297 Base-Backbone interact. energy: 0.313 local terms energy: -255.483254 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -70.603 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -683.334579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.334579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.334579 (E_RNA) where: Base-Base interactions energy: -459.122 where: short stacking energy: -200.556 Base-Backbone interact. energy: 1.706 local terms energy: -225.918782 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -63.520 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: 236 Temperature: 1.000000 Total energy: -629.102400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.102400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.102400 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -188.664 Base-Backbone interact. energy: -0.729 local terms energy: -212.087852 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -28.084 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -553.381907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.381907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.381907 (E_RNA) where: Base-Base interactions energy: -345.076 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.485 local terms energy: -207.820940 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -522.690550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.690550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.690550 (E_RNA) where: Base-Base interactions energy: -336.405 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.948 local terms energy: -185.337740 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -28.186 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -451.243168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.243168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.243168 (E_RNA) where: Base-Base interactions energy: -270.771 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.838 local terms energy: -179.634377 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -24.066 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: 236 Temperature: 1.200000 Total energy: -335.515898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.515898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.515898 (E_RNA) where: Base-Base interactions energy: -170.106 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.544 local terms energy: -164.865641 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -281.393121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.393121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.393121 (E_RNA) where: Base-Base interactions energy: -133.883 where: short stacking energy: -82.323 Base-Backbone interact. energy: 1.660 local terms energy: -149.169943 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -6.516 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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -201.912606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912606 (E_RNA) where: Base-Base interactions energy: -70.639 where: short stacking energy: -59.938 Base-Backbone interact. energy: 1.979 local terms energy: -133.252574 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: 5.305 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -186.917041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.917041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.917041 (E_RNA) where: Base-Base interactions energy: -78.289 where: short stacking energy: -49.317 Base-Backbone interact. energy: -1.379 local terms energy: -107.248925 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: 16.657 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -752.012003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.012003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.012003 (E_RNA) where: Base-Base interactions energy: -499.419 where: short stacking energy: -212.407 Base-Backbone interact. energy: -1.204 local terms energy: -251.388693 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -72.454 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -695.057245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.057245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.057245 (E_RNA) where: Base-Base interactions energy: -466.217 where: short stacking energy: -213.394 Base-Backbone interact. energy: 0.057 local terms energy: -228.897138 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -68.347 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: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -633.460216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.460216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.460216 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.099 local terms energy: -219.288907 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -51.318 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -576.012867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012867 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -148.517 Base-Backbone interact. energy: 0.346 local terms energy: -212.461673 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -36.751 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -521.482909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.482909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.482909 (E_RNA) where: Base-Base interactions energy: -325.540 where: short stacking energy: -157.389 Base-Backbone interact. energy: -2.476 local terms energy: -193.466897 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -41.622 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -467.212153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.212153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.212153 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -134.255 Base-Backbone interact. energy: -1.982 local terms energy: -182.710089 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -29.192 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: 237 Temperature: 1.200000 Total energy: -358.328776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.328776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.328776 (E_RNA) where: Base-Base interactions energy: -212.718 where: short stacking energy: -99.129 Base-Backbone interact. energy: -1.974 local terms energy: -143.637071 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -7.311 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: 237 Temperature: 1.250000 Total energy: -240.108302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.108302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.108302 (E_RNA) where: Base-Base interactions energy: -105.920 where: short stacking energy: -55.413 Base-Backbone interact. energy: -0.817 local terms energy: -133.371156 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -273.714112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.714112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.714112 (E_RNA) where: Base-Base interactions energy: -119.365 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.107 local terms energy: -154.242514 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -0.776 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -174.839062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.839062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.839062 (E_RNA) where: Base-Base interactions energy: -47.161 where: short stacking energy: -38.070 Base-Backbone interact. energy: 1.151 local terms energy: -128.828959 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: 11.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -746.708792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.708792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.708792 (E_RNA) where: Base-Base interactions energy: -490.661 where: short stacking energy: -210.191 Base-Backbone interact. energy: -0.921 local terms energy: -255.127043 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -70.389 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -676.471674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.471674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.471674 (E_RNA) where: Base-Base interactions energy: -447.183 where: short stacking energy: -180.858 Base-Backbone interact. energy: -0.562 local terms energy: -228.726782 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -60.786 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -646.226519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.226519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.226519 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -180.754 Base-Backbone interact. energy: -0.679 local terms energy: -214.132897 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -55.269 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -551.476936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476936 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -154.939 Base-Backbone interact. energy: 0.061 local terms energy: -200.744450 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -492.706054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.706054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.706054 (E_RNA) where: Base-Base interactions energy: -314.721 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.961 local terms energy: -177.023176 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -35.703 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -450.581922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.581922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.581922 (E_RNA) where: Base-Base interactions energy: -287.582 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.717 local terms energy: -162.282731 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -255.434861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.434861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.434861 (E_RNA) where: Base-Base interactions energy: -118.147 where: short stacking energy: -77.022 Base-Backbone interact. energy: -0.540 local terms energy: -136.748022 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -2.965 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: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -366.259109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.259109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.259109 (E_RNA) where: Base-Base interactions energy: -207.980 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.384 local terms energy: -157.894810 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -240.839801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.839801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.839801 (E_RNA) where: Base-Base interactions energy: -104.250 where: short stacking energy: -60.492 Base-Backbone interact. energy: -1.511 local terms energy: -135.078905 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: 4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -202.906086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.906086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.906086 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -45.210 Base-Backbone interact. energy: -2.086 local terms energy: -130.361831 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -712.664639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.664639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.664639 (E_RNA) where: Base-Base interactions energy: -470.736 where: short stacking energy: -203.506 Base-Backbone interact. energy: -0.552 local terms energy: -241.376841 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -64.925 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: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -672.087672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.087672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.087672 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -199.638 Base-Backbone interact. energy: -0.296 local terms energy: -225.902633 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -63.647 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: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -619.027539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.027539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.027539 (E_RNA) where: Base-Base interactions energy: -410.078 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.474 local terms energy: -208.475886 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -48.801 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -524.246923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.246923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.246923 (E_RNA) where: Base-Base interactions energy: -321.291 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.692 local terms energy: -202.263900 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -35.008 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: 239 Temperature: 1.100000 Total energy: -538.909038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.909038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.909038 (E_RNA) where: Base-Base interactions energy: -349.404 where: short stacking energy: -133.731 Base-Backbone interact. energy: -0.958 local terms energy: -188.547074 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -32.699 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -484.242360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.242360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.242360 (E_RNA) where: Base-Base interactions energy: -296.764 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.349 local terms energy: -187.129593 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -41.353 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -242.965797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.965797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.965797 (E_RNA) where: Base-Base interactions energy: -90.327 where: short stacking energy: -54.620 Base-Backbone interact. energy: 0.191 local terms energy: -152.828920 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -345.987980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.987980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.987980 (E_RNA) where: Base-Base interactions energy: -183.473 where: short stacking energy: -89.146 Base-Backbone interact. energy: 2.333 local terms energy: -164.848452 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -204.810015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.810015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.810015 (E_RNA) where: Base-Base interactions energy: -87.420 where: short stacking energy: -48.558 Base-Backbone interact. energy: -1.726 local terms energy: -115.663416 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: 10.726 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: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -197.305556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.305556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.305556 (E_RNA) where: Base-Base interactions energy: -50.758 where: short stacking energy: -41.459 Base-Backbone interact. energy: -1.194 local terms energy: -145.353070 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: 4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -725.036822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.036822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.036822 (E_RNA) where: Base-Base interactions energy: -486.716 where: short stacking energy: -210.189 Base-Backbone interact. energy: 1.041 local terms energy: -239.361658 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -64.279 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -698.953959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.953959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.953959 (E_RNA) where: Base-Base interactions energy: -473.434 where: short stacking energy: -199.205 Base-Backbone interact. energy: -0.227 local terms energy: -225.293182 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -600.346139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346139 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -150.881 Base-Backbone interact. energy: -1.502 local terms energy: -224.902254 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -50.857 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -536.635091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.635091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.635091 (E_RNA) where: Base-Base interactions energy: -355.978 where: short stacking energy: -143.038 Base-Backbone interact. energy: -1.312 local terms energy: -179.345068 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -37.687 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: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -541.008343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008343 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -135.936 Base-Backbone interact. energy: 3.338 local terms energy: -195.330653 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -38.972 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -477.741970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.741970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.741970 (E_RNA) where: Base-Base interactions energy: -294.471 where: short stacking energy: -135.867 Base-Backbone interact. energy: -1.275 local terms energy: -181.995786 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -29.826 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: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -368.144333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.144333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.144333 (E_RNA) where: Base-Base interactions energy: -221.638 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.311 local terms energy: -146.194934 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -13.806 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -214.965503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.965503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.965503 (E_RNA) where: Base-Base interactions energy: -72.617 where: short stacking energy: -43.643 Base-Backbone interact. energy: -2.142 local terms energy: -140.206575 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -210.494441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.494441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.494441 (E_RNA) where: Base-Base interactions energy: -81.349 where: short stacking energy: -79.118 Base-Backbone interact. energy: -0.715 local terms energy: -128.430872 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -8.560 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -188.032694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.032694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.032694 (E_RNA) where: Base-Base interactions energy: -55.863 where: short stacking energy: -42.956 Base-Backbone interact. energy: -0.023 local terms energy: -132.146899 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: 7.280 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -738.365775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.365775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.365775 (E_RNA) where: Base-Base interactions energy: -493.610 where: short stacking energy: -207.857 Base-Backbone interact. energy: -1.266 local terms energy: -243.489439 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -70.622 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -681.370717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.370717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.370717 (E_RNA) where: Base-Base interactions energy: -453.689 where: short stacking energy: -205.840 Base-Backbone interact. energy: -1.672 local terms energy: -226.009891 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.576862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576862 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -173.682 Base-Backbone interact. energy: -1.004 local terms energy: -210.976146 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -53.449 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -547.008323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.008323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.008323 (E_RNA) where: Base-Base interactions energy: -345.299 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.191 local terms energy: -201.517507 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -42.064 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: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -522.313121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.313121 (E_RNA) where: Base-Base interactions energy: -345.169 where: short stacking energy: -142.436 Base-Backbone interact. energy: 0.437 local terms energy: -177.580999 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -34.810 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: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -409.659468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.659468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.659468 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -117.919 Base-Backbone interact. energy: -1.032 local terms energy: -167.539224 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -23.935 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -455.834408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.834408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.834408 (E_RNA) where: Base-Base interactions energy: -268.164 where: short stacking energy: -128.817 Base-Backbone interact. energy: -0.754 local terms energy: -186.915905 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -37.608 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: 241 Temperature: 1.250000 Total energy: -237.761400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.761400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.761400 (E_RNA) where: Base-Base interactions energy: -96.468 where: short stacking energy: -77.403 Base-Backbone interact. energy: -1.665 local terms energy: -139.628737 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.584 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: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -211.783459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.783459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.783459 (E_RNA) where: Base-Base interactions energy: -90.694 where: short stacking energy: -60.491 Base-Backbone interact. energy: -1.090 local terms energy: -119.998950 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: 8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -195.527764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.527764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.527764 (E_RNA) where: Base-Base interactions energy: -61.122 where: short stacking energy: -57.298 Base-Backbone interact. energy: -1.737 local terms energy: -132.668752 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -747.667275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.667275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.667275 (E_RNA) where: Base-Base interactions energy: -505.625 where: short stacking energy: -203.852 Base-Backbone interact. energy: -0.984 local terms energy: -241.057871 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -63.952 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -683.200006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.200006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.200006 (E_RNA) where: Base-Base interactions energy: -454.524 where: short stacking energy: -191.685 Base-Backbone interact. energy: -0.537 local terms energy: -228.139328 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -618.826133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.826133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.826133 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.822 local terms energy: -222.511340 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -561.584807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584807 (E_RNA) where: Base-Base interactions energy: -362.769 where: short stacking energy: -148.744 Base-Backbone interact. energy: 0.020 local terms energy: -198.835554 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -39.161 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -513.282057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.282057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.282057 (E_RNA) where: Base-Base interactions energy: -317.114 where: short stacking energy: -137.245 Base-Backbone interact. energy: -1.122 local terms energy: -195.045689 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -35.860 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -390.496779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.496779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.496779 (E_RNA) where: Base-Base interactions energy: -224.696 where: short stacking energy: -93.581 Base-Backbone interact. energy: -2.021 local terms energy: -163.780429 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -15.788 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -430.892369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.892369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.892369 (E_RNA) where: Base-Base interactions energy: -261.037 where: short stacking energy: -112.146 Base-Backbone interact. energy: 0.847 local terms energy: -170.702218 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -231.622351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.622351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.622351 (E_RNA) where: Base-Base interactions energy: -88.985 where: short stacking energy: -60.896 Base-Backbone interact. energy: -1.630 local terms energy: -141.007467 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -5.201 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: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -201.581012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.581012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.581012 (E_RNA) where: Base-Base interactions energy: -55.224 where: short stacking energy: -40.181 Base-Backbone interact. energy: -0.744 local terms energy: -145.613108 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -20.735 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -174.486128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.486128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.486128 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -38.340 Base-Backbone interact. energy: 0.077 local terms energy: -131.524003 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: 9.666 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -737.694958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.694958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.694958 (E_RNA) where: Base-Base interactions energy: -504.171 where: short stacking energy: -203.152 Base-Backbone interact. energy: 1.678 local terms energy: -235.201731 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -65.696 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -698.742409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.742409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.742409 (E_RNA) where: Base-Base interactions energy: -464.762 where: short stacking energy: -218.687 Base-Backbone interact. energy: -2.464 local terms energy: -231.517052 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -71.224 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -606.733918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733918 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.482 local terms energy: -215.900261 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.136 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: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -559.233442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233442 (E_RNA) where: Base-Base interactions energy: -361.244 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.833 local terms energy: -197.156541 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -40.507 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -555.290734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.290734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.290734 (E_RNA) where: Base-Base interactions energy: -352.535 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.892 local terms energy: -201.862977 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -47.143 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -491.888430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.888430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.888430 (E_RNA) where: Base-Base interactions energy: -304.565 where: short stacking energy: -128.899 Base-Backbone interact. energy: -1.148 local terms energy: -186.174754 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -32.162 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -390.125918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.125918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.125918 (E_RNA) where: Base-Base interactions energy: -228.278 where: short stacking energy: -99.184 Base-Backbone interact. energy: 1.987 local terms energy: -163.835269 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -196.039746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.039746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.039746 (E_RNA) where: Base-Base interactions energy: -74.209 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.690 local terms energy: -121.140820 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: 2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -209.772164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.772164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.772164 (E_RNA) where: Base-Base interactions energy: -65.743 where: short stacking energy: -62.600 Base-Backbone interact. energy: -1.452 local terms energy: -142.577095 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -2.703 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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -194.571263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.571263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.571263 (E_RNA) where: Base-Base interactions energy: -55.171 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.272 local terms energy: -139.128282 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -0.745 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: 244 Temperature: 0.900000 Total energy: -762.395145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.395145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.395145 (E_RNA) where: Base-Base interactions energy: -504.726 where: short stacking energy: -210.398 Base-Backbone interact. energy: -1.563 local terms energy: -256.105633 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -72.579 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -680.789110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.789110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.789110 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -211.035 Base-Backbone interact. energy: 0.201 local terms energy: -239.551607 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -70.523 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -619.164064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.164064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.164064 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -174.580 Base-Backbone interact. energy: -0.643 local terms energy: -210.450916 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -53.568 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: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -561.113597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113597 (E_RNA) where: Base-Base interactions energy: -358.000 where: short stacking energy: -146.186 Base-Backbone interact. energy: 1.004 local terms energy: -204.117749 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -42.590 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -505.345803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.345803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.345803 (E_RNA) where: Base-Base interactions energy: -310.442 where: short stacking energy: -143.544 Base-Backbone interact. energy: -0.424 local terms energy: -194.480422 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -29.363 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: 244 Temperature: 1.150000 Total energy: -519.445582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.445582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445582 (E_RNA) where: Base-Base interactions energy: -331.120 where: short stacking energy: -129.480 Base-Backbone interact. energy: -3.336 local terms energy: -184.990118 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -33.167 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -401.130303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.130303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.130303 (E_RNA) where: Base-Base interactions energy: -230.606 where: short stacking energy: -113.064 Base-Backbone interact. energy: 0.295 local terms energy: -170.818698 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -21.511 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -201.957968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.957968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.957968 (E_RNA) where: Base-Base interactions energy: -68.898 where: short stacking energy: -51.954 Base-Backbone interact. energy: -0.156 local terms energy: -132.904017 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -21.662 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: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -195.027647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.027647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.027647 (E_RNA) where: Base-Base interactions energy: -64.563 where: short stacking energy: -64.714 Base-Backbone interact. energy: -0.822 local terms energy: -129.642245 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -27.177 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -190.669972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.669972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.669972 (E_RNA) where: Base-Base interactions energy: -67.936 where: short stacking energy: -58.296 Base-Backbone interact. energy: -0.085 local terms energy: -122.649477 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: 2.520 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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -748.946893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.946893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.946893 (E_RNA) where: Base-Base interactions energy: -492.612 where: short stacking energy: -213.126 Base-Backbone interact. energy: -1.479 local terms energy: -254.856205 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -72.329 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -678.690740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.690740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.690740 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -202.405 Base-Backbone interact. energy: -0.581 local terms energy: -236.239901 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -60.793 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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -627.262440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.262440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.262440 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -165.145 Base-Backbone interact. energy: -1.516 local terms energy: -206.521909 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.439 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: 245 Temperature: 1.050000 Total energy: -537.014762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.014762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.014762 (E_RNA) where: Base-Base interactions energy: -337.079 where: short stacking energy: -157.658 Base-Backbone interact. energy: 0.826 local terms energy: -200.762379 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -525.135712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.135712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135712 (E_RNA) where: Base-Base interactions energy: -327.341 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.103 local terms energy: -197.691405 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -522.159514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.159514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.159514 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -152.798 Base-Backbone interact. energy: 0.568 local terms energy: -183.441810 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -367.176999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.176999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.176999 (E_RNA) where: Base-Base interactions energy: -202.628 where: short stacking energy: -93.628 Base-Backbone interact. energy: 0.886 local terms energy: -165.435276 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -280.313980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.313980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.313980 (E_RNA) where: Base-Base interactions energy: -99.076 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.524 local terms energy: -180.714399 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -29.606 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -207.678096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.678096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.678096 (E_RNA) where: Base-Base interactions energy: -65.103 where: short stacking energy: -52.780 Base-Backbone interact. energy: -2.216 local terms energy: -140.359826 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -10.451 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -185.344433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.344433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.344433 (E_RNA) where: Base-Base interactions energy: -65.358 where: short stacking energy: -57.243 Base-Backbone interact. energy: 0.272 local terms energy: -120.258702 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -742.555581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.555581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.555581 (E_RNA) where: Base-Base interactions energy: -489.884 where: short stacking energy: -197.098 Base-Backbone interact. energy: -1.242 local terms energy: -251.429018 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -73.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -677.585739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.585739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.585739 (E_RNA) where: Base-Base interactions energy: -452.779 where: short stacking energy: -195.476 Base-Backbone interact. energy: -1.465 local terms energy: -223.342357 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -65.665 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -636.967467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.967467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.967467 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.046 local terms energy: -230.336192 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -61.897 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -499.033301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.033301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.033301 (E_RNA) where: Base-Base interactions energy: -317.563 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.734 local terms energy: -180.735742 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -31.677 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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -496.504692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.504692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.504692 (E_RNA) where: Base-Base interactions energy: -307.523 where: short stacking energy: -136.922 Base-Backbone interact. energy: -0.391 local terms energy: -188.590645 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -50.491 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -467.462433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.462433 (E_RNA) where: Base-Base interactions energy: -291.056 where: short stacking energy: -135.825 Base-Backbone interact. energy: 0.298 local terms energy: -176.703549 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -32.857 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -357.337235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.337235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.337235 (E_RNA) where: Base-Base interactions energy: -194.682 where: short stacking energy: -97.729 Base-Backbone interact. energy: 0.718 local terms energy: -163.372874 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -14.999 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -214.492080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.492080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.492080 (E_RNA) where: Base-Base interactions energy: -65.072 where: short stacking energy: -63.023 Base-Backbone interact. energy: 1.060 local terms energy: -150.480287 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -15.940 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -213.270672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.270672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.270672 (E_RNA) where: Base-Base interactions energy: -80.444 where: short stacking energy: -67.786 Base-Backbone interact. energy: 2.722 local terms energy: -135.548244 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -7.282 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -182.713995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.713995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.713995 (E_RNA) where: Base-Base interactions energy: -59.085 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.689 local terms energy: -122.939462 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: 5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -747.648430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.648430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.648430 (E_RNA) where: Base-Base interactions energy: -507.671 where: short stacking energy: -222.095 Base-Backbone interact. energy: 1.170 local terms energy: -241.147368 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -70.520 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -680.206307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.206307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.206307 (E_RNA) where: Base-Base interactions energy: -446.005 where: short stacking energy: -201.457 Base-Backbone interact. energy: 0.060 local terms energy: -234.261302 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -60.647 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: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -632.913621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.913621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.913621 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -179.629 Base-Backbone interact. energy: -0.167 local terms energy: -227.300196 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -59.372 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -564.600348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.600348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600348 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -163.340 Base-Backbone interact. energy: -1.451 local terms energy: -197.927491 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -46.220 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -474.712550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.712550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.712550 (E_RNA) where: Base-Base interactions energy: -278.756 where: short stacking energy: -144.568 Base-Backbone interact. energy: -1.806 local terms energy: -194.150836 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -470.126261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.126261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.126261 (E_RNA) where: Base-Base interactions energy: -291.205 where: short stacking energy: -139.428 Base-Backbone interact. energy: -0.212 local terms energy: -178.709274 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -41.467 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -373.579628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.579628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.579628 (E_RNA) where: Base-Base interactions energy: -191.689 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.983 local terms energy: -180.907488 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -23.642 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: 247 Temperature: 1.250000 Total energy: -240.063244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.063244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.063244 (E_RNA) where: Base-Base interactions energy: -98.714 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.991 local terms energy: -140.357789 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -9.254 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -186.285622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.285622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.285622 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -50.083 Base-Backbone interact. energy: -0.750 local terms energy: -111.852971 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -174.667011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.667011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.667011 (E_RNA) where: Base-Base interactions energy: -55.389 where: short stacking energy: -41.289 Base-Backbone interact. energy: 1.325 local terms energy: -120.602629 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: 4.418 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -733.588549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.588549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.588549 (E_RNA) where: Base-Base interactions energy: -480.247 where: short stacking energy: -209.070 Base-Backbone interact. energy: -1.234 local terms energy: -252.107209 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -68.385 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: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -691.073684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.073684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.073684 (E_RNA) where: Base-Base interactions energy: -452.234 where: short stacking energy: -192.718 Base-Backbone interact. energy: -1.876 local terms energy: -236.964562 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -61.560 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -572.395620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395620 (E_RNA) where: Base-Base interactions energy: -342.343 where: short stacking energy: -157.319 Base-Backbone interact. energy: 1.089 local terms energy: -231.142075 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -636.970768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.970768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.970768 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -178.608 Base-Backbone interact. energy: 0.100 local terms energy: -227.285435 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -60.904 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: 248 Temperature: 1.100000 Total energy: -491.310901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.310901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.310901 (E_RNA) where: Base-Base interactions energy: -310.871 where: short stacking energy: -153.218 Base-Backbone interact. energy: -1.281 local terms energy: -179.158926 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -34.729 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -438.242753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.242753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.242753 (E_RNA) where: Base-Base interactions energy: -274.071 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.261 local terms energy: -163.910629 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -16.984 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -362.698078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.698078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.698078 (E_RNA) where: Base-Base interactions energy: -204.136 where: short stacking energy: -91.620 Base-Backbone interact. energy: 0.142 local terms energy: -158.704021 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -16.841 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: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -235.356231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.356231 (E_RNA) where: Base-Base interactions energy: -99.514 where: short stacking energy: -62.102 Base-Backbone interact. energy: -1.444 local terms energy: -134.398415 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -206.547122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.547122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.547122 (E_RNA) where: Base-Base interactions energy: -87.331 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.912 local terms energy: -118.303977 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -14.669 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -179.348939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.348939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.348939 (E_RNA) where: Base-Base interactions energy: -49.871 where: short stacking energy: -48.817 Base-Backbone interact. energy: -0.459 local terms energy: -129.019484 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: 4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -746.589258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.589258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.589258 (E_RNA) where: Base-Base interactions energy: -496.872 where: short stacking energy: -221.709 Base-Backbone interact. energy: -2.398 local terms energy: -247.319314 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -72.501 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -682.633769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.633769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.633769 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -201.932 Base-Backbone interact. energy: -0.010 local terms energy: -240.989942 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -63.197 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -608.816545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.816545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.816545 (E_RNA) where: Base-Base interactions energy: -379.256 where: short stacking energy: -184.224 Base-Backbone interact. energy: 0.412 local terms energy: -229.971963 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -591.226386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.226386 (E_RNA) where: Base-Base interactions energy: -381.431 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.530 local terms energy: -209.265358 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -54.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -502.447627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.447627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.447627 (E_RNA) where: Base-Base interactions energy: -312.660 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.385 local terms energy: -189.402699 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -42.243 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -372.278290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.278290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.278290 (E_RNA) where: Base-Base interactions energy: -197.303 where: short stacking energy: -86.832 Base-Backbone interact. energy: -1.368 local terms energy: -173.607941 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -15.269 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: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -364.960768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.960768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.960768 (E_RNA) where: Base-Base interactions energy: -209.087 where: short stacking energy: -112.304 Base-Backbone interact. energy: -0.558 local terms energy: -155.315245 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -22.724 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -295.044654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.044654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.044654 (E_RNA) where: Base-Base interactions energy: -137.661 where: short stacking energy: -94.185 Base-Backbone interact. energy: -2.038 local terms energy: -155.346114 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -214.907703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.907703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.907703 (E_RNA) where: Base-Base interactions energy: -74.031 where: short stacking energy: -60.473 Base-Backbone interact. energy: -1.086 local terms energy: -139.790415 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: 6.438 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: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -184.425504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.425504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.425504 (E_RNA) where: Base-Base interactions energy: -58.106 where: short stacking energy: -52.344 Base-Backbone interact. energy: -1.420 local terms energy: -124.898774 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: 8.545 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -729.745386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.745386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.745386 (E_RNA) where: Base-Base interactions energy: -481.522 where: short stacking energy: -212.942 Base-Backbone interact. energy: -1.555 local terms energy: -246.669058 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -74.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -695.694020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.694020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.694020 (E_RNA) where: Base-Base interactions energy: -457.257 where: short stacking energy: -214.508 Base-Backbone interact. energy: -1.102 local terms energy: -237.335420 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -69.363 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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -600.845657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.845657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845657 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -171.715 Base-Backbone interact. energy: -3.272 local terms energy: -212.958109 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -51.627 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -565.512911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.512911 (E_RNA) where: Base-Base interactions energy: -376.180 where: short stacking energy: -170.583 Base-Backbone interact. energy: 0.874 local terms energy: -190.207069 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -489.098470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.098470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.098470 (E_RNA) where: Base-Base interactions energy: -297.229 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.441 local terms energy: -191.428061 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -41.654 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -385.804588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.804588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.804588 (E_RNA) where: Base-Base interactions energy: -224.363 where: short stacking energy: -109.339 Base-Backbone interact. energy: -0.725 local terms energy: -160.716784 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -11.503 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: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -345.645229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.645229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.645229 (E_RNA) where: Base-Base interactions energy: -193.266 where: short stacking energy: -87.007 Base-Backbone interact. energy: 0.780 local terms energy: -153.159179 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -5.247 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: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -273.376441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.376441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.376441 (E_RNA) where: Base-Base interactions energy: -131.544 where: short stacking energy: -69.339 Base-Backbone interact. energy: -0.687 local terms energy: -141.145062 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: 0.699 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -219.905084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.905084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.905084 (E_RNA) where: Base-Base interactions energy: -77.616 where: short stacking energy: -73.236 Base-Backbone interact. energy: 0.265 local terms energy: -142.554434 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -4.069 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: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -174.894519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.894519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.894519 (E_RNA) where: Base-Base interactions energy: -77.713 where: short stacking energy: -52.292 Base-Backbone interact. energy: 4.144 local terms energy: -101.325526 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: 7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -729.015336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.015336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.015336 (E_RNA) where: Base-Base interactions energy: -480.975 where: short stacking energy: -199.918 Base-Backbone interact. energy: -0.987 local terms energy: -247.052683 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -695.971597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.971597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.971597 (E_RNA) where: Base-Base interactions energy: -457.835 where: short stacking energy: -210.250 Base-Backbone interact. energy: -0.394 local terms energy: -237.742910 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -67.331 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -613.396968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.396968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.396968 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -176.420 Base-Backbone interact. energy: -0.350 local terms energy: -233.952458 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -58.876 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -566.029801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029801 (E_RNA) where: Base-Base interactions energy: -355.309 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.683 local terms energy: -210.038474 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -51.480 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: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -522.042497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.042497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.042497 (E_RNA) where: Base-Base interactions energy: -315.913 where: short stacking energy: -165.787 Base-Backbone interact. energy: 0.305 local terms energy: -206.434629 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -56.128 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -379.196907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.196907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.196907 (E_RNA) where: Base-Base interactions energy: -204.375 where: short stacking energy: -111.256 Base-Backbone interact. energy: -1.039 local terms energy: -173.782851 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -14.360 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: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -369.401186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.401186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.401186 (E_RNA) where: Base-Base interactions energy: -204.380 where: short stacking energy: -99.203 Base-Backbone interact. energy: -2.167 local terms energy: -162.854751 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -14.682 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: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -284.555386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.555386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.555386 (E_RNA) where: Base-Base interactions energy: -140.255 where: short stacking energy: -82.565 Base-Backbone interact. energy: 2.195 local terms energy: -146.495179 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -191.309170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.309170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.309170 (E_RNA) where: Base-Base interactions energy: -69.945 where: short stacking energy: -55.219 Base-Backbone interact. energy: -0.342 local terms energy: -121.021513 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: 0.453 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: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -178.637427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.637427 (E_RNA) where: Base-Base interactions energy: -66.460 where: short stacking energy: -58.819 Base-Backbone interact. energy: -0.106 local terms energy: -112.070866 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -10.090 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -726.466182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.466182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.466182 (E_RNA) where: Base-Base interactions energy: -479.624 where: short stacking energy: -201.229 Base-Backbone interact. energy: 1.497 local terms energy: -248.339980 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -702.253858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.253858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.253858 (E_RNA) where: Base-Base interactions energy: -453.979 where: short stacking energy: -211.626 Base-Backbone interact. energy: -0.684 local terms energy: -247.590706 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -62.878 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: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -605.674616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674616 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.496 local terms energy: -225.799871 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -54.012 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -536.392130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.392130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.392130 (E_RNA) where: Base-Base interactions energy: -331.582 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.481 local terms energy: -204.329314 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -44.950 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: 252 Temperature: 1.100000 Total energy: -506.052056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.052056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.052056 (E_RNA) where: Base-Base interactions energy: -311.439 where: short stacking energy: -155.261 Base-Backbone interact. energy: -1.185 local terms energy: -193.428560 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -41.974 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -353.496755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.496755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.496755 (E_RNA) where: Base-Base interactions energy: -191.050 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.844 local terms energy: -161.602765 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -15.235 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -355.511293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.511293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.511293 (E_RNA) where: Base-Base interactions energy: -183.420 where: short stacking energy: -93.257 Base-Backbone interact. energy: -0.596 local terms energy: -171.495073 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -244.552766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.552766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.552766 (E_RNA) where: Base-Base interactions energy: -113.525 where: short stacking energy: -82.119 Base-Backbone interact. energy: -1.235 local terms energy: -129.792635 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: 3.333 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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -222.795224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.795224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.795224 (E_RNA) where: Base-Base interactions energy: -103.406 where: short stacking energy: -64.013 Base-Backbone interact. energy: 1.279 local terms energy: -120.668131 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: 4.123 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -188.443939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.443939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.443939 (E_RNA) where: Base-Base interactions energy: -59.229 where: short stacking energy: -52.417 Base-Backbone interact. energy: 1.234 local terms energy: -130.449389 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -10.028 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: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -732.764714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.764714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.764714 (E_RNA) where: Base-Base interactions energy: -499.121 where: short stacking energy: -215.485 Base-Backbone interact. energy: 0.679 local terms energy: -234.323080 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -686.957518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.957518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.957518 (E_RNA) where: Base-Base interactions energy: -466.594 where: short stacking energy: -195.719 Base-Backbone interact. energy: -0.643 local terms energy: -219.720610 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -598.707800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.707800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.707800 (E_RNA) where: Base-Base interactions energy: -380.760 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.873 local terms energy: -217.074817 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -44.559 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -551.502035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502035 (E_RNA) where: Base-Base interactions energy: -349.302 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.297 local terms energy: -201.903892 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -43.965 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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -487.331612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.331612 (E_RNA) where: Base-Base interactions energy: -293.134 where: short stacking energy: -122.594 Base-Backbone interact. energy: -0.509 local terms energy: -193.688918 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -33.767 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -353.783026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.783026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.783026 (E_RNA) where: Base-Base interactions energy: -179.583 where: short stacking energy: -83.711 Base-Backbone interact. energy: -0.758 local terms energy: -173.442465 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -336.714441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.714441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.714441 (E_RNA) where: Base-Base interactions energy: -190.703 where: short stacking energy: -98.872 Base-Backbone interact. energy: -0.556 local terms energy: -145.455548 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -257.732825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.732825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.732825 (E_RNA) where: Base-Base interactions energy: -119.744 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.914 local terms energy: -137.075209 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -200.984551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.984551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.984551 (E_RNA) where: Base-Base interactions energy: -63.284 where: short stacking energy: -56.797 Base-Backbone interact. energy: 0.434 local terms energy: -138.135053 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -22.794 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -185.223877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.223877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.223877 (E_RNA) where: Base-Base interactions energy: -46.959 where: short stacking energy: -33.149 Base-Backbone interact. energy: -2.731 local terms energy: -135.534251 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: 9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -716.610840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.610840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.610840 (E_RNA) where: Base-Base interactions energy: -482.706 where: short stacking energy: -221.686 Base-Backbone interact. energy: -2.151 local terms energy: -231.754076 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -62.816 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -716.176402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.176402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.176402 (E_RNA) where: Base-Base interactions energy: -494.352 where: short stacking energy: -205.644 Base-Backbone interact. energy: -0.694 local terms energy: -221.130088 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -66.323 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: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -592.709045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.709045 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -170.590 Base-Backbone interact. energy: -1.339 local terms energy: -203.579280 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -47.956 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -521.331274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.331274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.331274 (E_RNA) where: Base-Base interactions energy: -324.052 where: short stacking energy: -168.829 Base-Backbone interact. energy: -1.216 local terms energy: -196.063387 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -472.771027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.771027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.771027 (E_RNA) where: Base-Base interactions energy: -293.776 where: short stacking energy: -127.946 Base-Backbone interact. energy: 1.351 local terms energy: -180.346798 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -23.209 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: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -392.638917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.638917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.638917 (E_RNA) where: Base-Base interactions energy: -222.919 where: short stacking energy: -107.607 Base-Backbone interact. energy: 2.256 local terms energy: -171.975240 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -26.964 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -367.727377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.727377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.727377 (E_RNA) where: Base-Base interactions energy: -210.477 where: short stacking energy: -80.503 Base-Backbone interact. energy: 1.147 local terms energy: -158.397977 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -3.552 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: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -235.937492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.937492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.937492 (E_RNA) where: Base-Base interactions energy: -98.429 where: short stacking energy: -65.963 Base-Backbone interact. energy: -1.765 local terms energy: -135.742591 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -183.116027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.116027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.116027 (E_RNA) where: Base-Base interactions energy: -54.102 where: short stacking energy: -49.476 Base-Backbone interact. energy: -0.562 local terms energy: -128.451509 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.936 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -189.519466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.519466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.519466 (E_RNA) where: Base-Base interactions energy: -62.268 where: short stacking energy: -61.989 Base-Backbone interact. energy: 0.099 local terms energy: -127.350335 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -1.286 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -735.966164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.966164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.966164 (E_RNA) where: Base-Base interactions energy: -472.926 where: short stacking energy: -206.650 Base-Backbone interact. energy: -0.607 local terms energy: -262.433478 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -720.430654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.430654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.430654 (E_RNA) where: Base-Base interactions energy: -483.927 where: short stacking energy: -200.448 Base-Backbone interact. energy: -1.779 local terms energy: -234.724524 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -620.076507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.076507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.076507 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.685 local terms energy: -212.897034 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -539.768984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.768984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.768984 (E_RNA) where: Base-Base interactions energy: -335.089 where: short stacking energy: -169.413 Base-Backbone interact. energy: 0.351 local terms energy: -205.030262 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.253 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -479.537801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.537801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537801 (E_RNA) where: Base-Base interactions energy: -280.128 where: short stacking energy: -133.650 Base-Backbone interact. energy: -0.940 local terms energy: -198.469936 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -372.015515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.015515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.015515 (E_RNA) where: Base-Base interactions energy: -218.648 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.727 local terms energy: -152.640490 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -366.038679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.038679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.038679 (E_RNA) where: Base-Base interactions energy: -195.352 where: short stacking energy: -108.109 Base-Backbone interact. energy: -0.663 local terms energy: -170.023623 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -21.637 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -231.411987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.411987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.411987 (E_RNA) where: Base-Base interactions energy: -101.552 where: short stacking energy: -72.297 Base-Backbone interact. energy: 2.563 local terms energy: -132.422584 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -212.291958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.291958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.291958 (E_RNA) where: Base-Base interactions energy: -70.687 where: short stacking energy: -54.810 Base-Backbone interact. energy: -0.599 local terms energy: -141.005904 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -0.871 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -193.969297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.969297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.969297 (E_RNA) where: Base-Base interactions energy: -56.125 where: short stacking energy: -48.464 Base-Backbone interact. energy: -0.367 local terms energy: -137.477056 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: 6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -736.376580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.376580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.376580 (E_RNA) where: Base-Base interactions energy: -495.840 where: short stacking energy: -217.774 Base-Backbone interact. energy: -0.464 local terms energy: -240.073022 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -35.097 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -688.350453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.350453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.350453 (E_RNA) where: Base-Base interactions energy: -475.620 where: short stacking energy: -191.941 Base-Backbone interact. energy: -1.854 local terms energy: -210.876674 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -28.343 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: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -607.861824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.861824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.861824 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -167.248 Base-Backbone interact. energy: 1.425 local terms energy: -212.529758 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -47.095 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -560.837269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837269 (E_RNA) where: Base-Base interactions energy: -357.534 where: short stacking energy: -161.595 Base-Backbone interact. energy: 0.088 local terms energy: -203.391634 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -484.895443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.895443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.895443 (E_RNA) where: Base-Base interactions energy: -287.337 where: short stacking energy: -163.565 Base-Backbone interact. energy: -1.630 local terms energy: -195.928935 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -41.662 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: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -368.466397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.466397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.466397 (E_RNA) where: Base-Base interactions energy: -217.884 where: short stacking energy: -87.416 Base-Backbone interact. energy: -0.092 local terms energy: -150.490416 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -361.213705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.213705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.213705 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -97.323 Base-Backbone interact. energy: 0.744 local terms energy: -166.733968 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -230.341998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.341998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.341998 (E_RNA) where: Base-Base interactions energy: -94.699 where: short stacking energy: -65.308 Base-Backbone interact. energy: 0.353 local terms energy: -135.995782 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -205.267873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.267873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.267873 (E_RNA) where: Base-Base interactions energy: -65.996 where: short stacking energy: -62.421 Base-Backbone interact. energy: -0.563 local terms energy: -138.708766 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: 6.164 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -182.550705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.550705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.550705 (E_RNA) where: Base-Base interactions energy: -57.700 where: short stacking energy: -40.066 Base-Backbone interact. energy: -1.183 local terms energy: -123.667779 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -13.715 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: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -732.511533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.511533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.511533 (E_RNA) where: Base-Base interactions energy: -499.916 where: short stacking energy: -223.982 Base-Backbone interact. energy: 1.186 local terms energy: -233.781250 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -73.454 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -703.152647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.152647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.152647 (E_RNA) where: Base-Base interactions energy: -474.536 where: short stacking energy: -192.949 Base-Backbone interact. energy: -1.170 local terms energy: -227.446399 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -633.049904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.049904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.049904 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.335 local terms energy: -221.494860 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -55.856 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -550.315986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.315986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.315986 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.190 local terms energy: -198.792929 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -473.041073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.041073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.041073 (E_RNA) where: Base-Base interactions energy: -275.256 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.440 local terms energy: -197.344646 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -416.927732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.927732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.927732 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -116.557 Base-Backbone interact. energy: -0.640 local terms energy: -165.950217 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -384.515568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.515568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.515568 (E_RNA) where: Base-Base interactions energy: -222.221 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.670 local terms energy: -161.625367 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -14.315 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: 257 Temperature: 1.250000 Total energy: -235.582120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.582120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.582120 (E_RNA) where: Base-Base interactions energy: -97.623 where: short stacking energy: -58.305 Base-Backbone interact. energy: -1.378 local terms energy: -136.581105 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: 2.280 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -193.344752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.344752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.344752 (E_RNA) where: Base-Base interactions energy: -72.865 where: short stacking energy: -60.299 Base-Backbone interact. energy: -1.405 local terms energy: -119.074035 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -0.594 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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -183.164599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.164599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.164599 (E_RNA) where: Base-Base interactions energy: -63.352 where: short stacking energy: -35.574 Base-Backbone interact. energy: -1.315 local terms energy: -118.497758 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: 25.532 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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -747.618374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.618374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.618374 (E_RNA) where: Base-Base interactions energy: -487.009 where: short stacking energy: -220.377 Base-Backbone interact. energy: -1.445 local terms energy: -259.164373 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -71.175 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -699.964901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.964901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.964901 (E_RNA) where: Base-Base interactions energy: -470.176 where: short stacking energy: -199.649 Base-Backbone interact. energy: -0.849 local terms energy: -228.940212 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -644.404160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.404160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.404160 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -177.981 Base-Backbone interact. energy: 2.681 local terms energy: -219.303784 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -550.520980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520980 (E_RNA) where: Base-Base interactions energy: -355.051 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.703 local terms energy: -194.766838 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -498.992327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.992327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992327 (E_RNA) where: Base-Base interactions energy: -297.239 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.677 local terms energy: -201.076637 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -437.514436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.514436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.514436 (E_RNA) where: Base-Base interactions energy: -261.544 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.725 local terms energy: -175.246066 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -28.150 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: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -361.428638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.428638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.428638 (E_RNA) where: Base-Base interactions energy: -198.934 where: short stacking energy: -116.608 Base-Backbone interact. energy: -1.338 local terms energy: -161.156488 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -14.955 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: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -216.889540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.889540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.889540 (E_RNA) where: Base-Base interactions energy: -97.370 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.482 local terms energy: -119.037758 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: 13.462 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -192.893694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.893694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.893694 (E_RNA) where: Base-Base interactions energy: -75.290 where: short stacking energy: -66.704 Base-Backbone interact. energy: -0.398 local terms energy: -117.205459 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: 4.656 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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -186.709453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.709453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.709453 (E_RNA) where: Base-Base interactions energy: -58.561 where: short stacking energy: -47.841 Base-Backbone interact. energy: -1.321 local terms energy: -126.827628 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: 9.745 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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -727.329118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.329118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.329118 (E_RNA) where: Base-Base interactions energy: -490.303 where: short stacking energy: -227.494 Base-Backbone interact. energy: -1.194 local terms energy: -235.831923 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -67.650 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -670.917518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.917518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.917518 (E_RNA) where: Base-Base interactions energy: -453.076 where: short stacking energy: -195.409 Base-Backbone interact. energy: -0.680 local terms energy: -217.162304 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -61.205 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -712.591782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.591782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.591782 (E_RNA) where: Base-Base interactions energy: -480.783 where: short stacking energy: -209.849 Base-Backbone interact. energy: -1.271 local terms energy: -230.537678 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -561.515332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515332 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.882 local terms energy: -220.485289 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -51.983 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: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -489.137427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.137427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.137427 (E_RNA) where: Base-Base interactions energy: -300.745 where: short stacking energy: -139.527 Base-Backbone interact. energy: -1.428 local terms energy: -186.964713 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -415.687630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.687630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.687630 (E_RNA) where: Base-Base interactions energy: -246.792 where: short stacking energy: -107.286 Base-Backbone interact. energy: -1.325 local terms energy: -167.570440 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -358.568326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.568326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.568326 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -101.338 Base-Backbone interact. energy: -0.219 local terms energy: -154.922850 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -12.226 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -226.893802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.893802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.893802 (E_RNA) where: Base-Base interactions energy: -97.103 where: short stacking energy: -47.912 Base-Backbone interact. energy: 0.106 local terms energy: -129.897304 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: 3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -204.302971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.302971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.302971 (E_RNA) where: Base-Base interactions energy: -62.421 where: short stacking energy: -58.843 Base-Backbone interact. energy: -0.697 local terms energy: -141.185010 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -29.575 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -193.220096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.220096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.220096 (E_RNA) where: Base-Base interactions energy: -71.422 where: short stacking energy: -43.360 Base-Backbone interact. energy: -1.365 local terms energy: -120.432387 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: 2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -737.253781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.253781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.253781 (E_RNA) where: Base-Base interactions energy: -496.274 where: short stacking energy: -211.368 Base-Backbone interact. energy: -0.593 local terms energy: -240.386409 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -71.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -656.917168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.917168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.917168 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -184.358 Base-Backbone interact. energy: -0.889 local terms energy: -219.758683 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -59.275 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -675.292747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.292747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.292747 (E_RNA) where: Base-Base interactions energy: -458.448 where: short stacking energy: -192.623 Base-Backbone interact. energy: 2.508 local terms energy: -219.352794 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -37.425 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -569.138161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.138161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138161 (E_RNA) where: Base-Base interactions energy: -356.028 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.872 local terms energy: -212.238389 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -50.319 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -453.203737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.203737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.203737 (E_RNA) where: Base-Base interactions energy: -273.020 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.283 local terms energy: -179.901255 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -411.008860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.008860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.008860 (E_RNA) where: Base-Base interactions energy: -248.698 where: short stacking energy: -117.569 Base-Backbone interact. energy: 0.146 local terms energy: -162.456651 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -356.828073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.828073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.828073 (E_RNA) where: Base-Base interactions energy: -193.144 where: short stacking energy: -89.076 Base-Backbone interact. energy: 0.142 local terms energy: -163.826818 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -8.227 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: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -239.223487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.223487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.223487 (E_RNA) where: Base-Base interactions energy: -92.367 where: short stacking energy: -71.166 Base-Backbone interact. energy: 0.679 local terms energy: -147.534882 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -10.005 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: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -209.138952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.138952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.138952 (E_RNA) where: Base-Base interactions energy: -94.881 where: short stacking energy: -69.441 Base-Backbone interact. energy: -1.403 local terms energy: -112.854633 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -4.960 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -205.754535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.754535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.754535 (E_RNA) where: Base-Base interactions energy: -60.223 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.584 local terms energy: -144.947909 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: 2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -709.888848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.888848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.888848 (E_RNA) where: Base-Base interactions energy: -472.105 where: short stacking energy: -215.952 Base-Backbone interact. energy: -1.398 local terms energy: -236.386296 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -634.579856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.579856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.579856 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -165.757 Base-Backbone interact. energy: 1.137 local terms energy: -209.919672 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -44.589 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -673.877112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.877112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.877112 (E_RNA) where: Base-Base interactions energy: -445.491 where: short stacking energy: -179.720 Base-Backbone interact. energy: -2.191 local terms energy: -226.195423 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -54.094 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -556.781553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.781553 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.548 local terms energy: -204.770511 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -45.189 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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -464.429128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.429128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.429128 (E_RNA) where: Base-Base interactions energy: -286.588 where: short stacking energy: -125.801 Base-Backbone interact. energy: -0.686 local terms energy: -177.155394 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -402.458562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.458562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.458562 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -119.522 Base-Backbone interact. energy: -0.603 local terms energy: -181.206393 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -33.946 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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -323.052820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.052820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.052820 (E_RNA) where: Base-Base interactions energy: -175.016 where: short stacking energy: -90.301 Base-Backbone interact. energy: -1.168 local terms energy: -146.868560 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -10.126 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -212.710375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.710375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.710375 (E_RNA) where: Base-Base interactions energy: -78.558 where: short stacking energy: -68.174 Base-Backbone interact. energy: 3.118 local terms energy: -137.271294 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -3.386 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -207.715636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.715636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.715636 (E_RNA) where: Base-Base interactions energy: -70.156 where: short stacking energy: -61.367 Base-Backbone interact. energy: 5.357 local terms energy: -142.916560 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -2.824 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -190.204086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.204086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.204086 (E_RNA) where: Base-Base interactions energy: -71.353 where: short stacking energy: -65.946 Base-Backbone interact. energy: 3.540 local terms energy: -122.390184 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: 0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -701.786370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.786370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.786370 (E_RNA) where: Base-Base interactions energy: -456.659 where: short stacking energy: -197.915 Base-Backbone interact. energy: -0.770 local terms energy: -244.357425 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -58.034 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -632.595775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.595775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.595775 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.238 local terms energy: -219.430584 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -53.675 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: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -675.345314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.345314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.345314 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -185.609 Base-Backbone interact. energy: -1.999 local terms energy: -230.230717 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -59.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -547.538170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538170 (E_RNA) where: Base-Base interactions energy: -336.077 where: short stacking energy: -151.834 Base-Backbone interact. energy: 1.353 local terms energy: -212.814060 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -425.418912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.418912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.418912 (E_RNA) where: Base-Base interactions energy: -223.893 where: short stacking energy: -116.883 Base-Backbone interact. energy: 0.616 local terms energy: -202.142216 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -32.518 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -417.227321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.227321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.227321 (E_RNA) where: Base-Base interactions energy: -229.793 where: short stacking energy: -115.733 Base-Backbone interact. energy: -1.057 local terms energy: -186.377331 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -30.351 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -329.593962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.593962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.593962 (E_RNA) where: Base-Base interactions energy: -185.690 where: short stacking energy: -88.662 Base-Backbone interact. energy: 1.712 local terms energy: -145.615395 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -2.050 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -269.741164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.741164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.741164 (E_RNA) where: Base-Base interactions energy: -143.721 where: short stacking energy: -85.332 Base-Backbone interact. energy: -0.556 local terms energy: -125.464062 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -13.062 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -323.239628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239628 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -87.914 Base-Backbone interact. energy: -0.123 local terms energy: -152.539201 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -7.490 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -188.055938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.055938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.055938 (E_RNA) where: Base-Base interactions energy: -71.391 where: short stacking energy: -64.871 Base-Backbone interact. energy: -1.401 local terms energy: -115.263577 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -26.168 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -700.985596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.985596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.985596 (E_RNA) where: Base-Base interactions energy: -467.730 where: short stacking energy: -217.945 Base-Backbone interact. energy: -0.546 local terms energy: -232.709832 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -65.910 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: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -717.028816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.028816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.028816 (E_RNA) where: Base-Base interactions energy: -482.718 where: short stacking energy: -208.853 Base-Backbone interact. energy: -1.345 local terms energy: -232.965425 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -647.899202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.899202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.899202 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -177.083 Base-Backbone interact. energy: -0.470 local terms energy: -215.899910 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -57.031 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -558.804060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.804060 (E_RNA) where: Base-Base interactions energy: -366.934 where: short stacking energy: -152.942 Base-Backbone interact. energy: -1.433 local terms energy: -190.437612 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.530 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: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -441.942221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.942221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.942221 (E_RNA) where: Base-Base interactions energy: -244.256 where: short stacking energy: -128.994 Base-Backbone interact. energy: 0.428 local terms energy: -198.113949 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -37.499 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -453.168642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.168642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.168642 (E_RNA) where: Base-Base interactions energy: -259.492 where: short stacking energy: -118.156 Base-Backbone interact. energy: -2.423 local terms energy: -191.253381 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -34.774 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -301.684541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.684541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.684541 (E_RNA) where: Base-Base interactions energy: -149.249 where: short stacking energy: -71.663 Base-Backbone interact. energy: -0.164 local terms energy: -152.271339 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -6.197 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -338.966473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.966473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.966473 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -85.130 Base-Backbone interact. energy: 0.194 local terms energy: -162.102519 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -11.803 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -240.750770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.750770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.750770 (E_RNA) where: Base-Base interactions energy: -109.791 where: short stacking energy: -64.103 Base-Backbone interact. energy: -0.980 local terms energy: -129.979708 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -26.034 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -177.299644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.299644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.299644 (E_RNA) where: Base-Base interactions energy: -64.985 where: short stacking energy: -59.861 Base-Backbone interact. energy: 1.640 local terms energy: -113.954783 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: 7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -750.087067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.087067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.087067 (E_RNA) where: Base-Base interactions energy: -508.892 where: short stacking energy: -225.652 Base-Backbone interact. energy: -0.372 local terms energy: -240.823104 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -693.988017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.988017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.988017 (E_RNA) where: Base-Base interactions energy: -450.999 where: short stacking energy: -194.111 Base-Backbone interact. energy: 1.915 local terms energy: -244.904130 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -67.406 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -577.716583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716583 (E_RNA) where: Base-Base interactions energy: -365.246 where: short stacking energy: -150.613 Base-Backbone interact. energy: -2.041 local terms energy: -210.430150 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -30.492 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: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -627.760985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.760985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.760985 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -163.817 Base-Backbone interact. energy: 1.464 local terms energy: -213.861946 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -48.478 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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -465.266474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.266474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.266474 (E_RNA) where: Base-Base interactions energy: -288.499 where: short stacking energy: -142.987 Base-Backbone interact. energy: -1.771 local terms energy: -174.996162 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -30.962 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -418.771624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.771624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.771624 (E_RNA) where: Base-Base interactions energy: -235.522 where: short stacking energy: -119.844 Base-Backbone interact. energy: -0.483 local terms energy: -182.766701 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -377.280667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.280667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.280667 (E_RNA) where: Base-Base interactions energy: -211.644 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.701 local terms energy: -164.935729 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -18.709 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -289.790477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.790477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.790477 (E_RNA) where: Base-Base interactions energy: -156.877 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.231 local terms energy: -132.682507 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -267.834414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.834414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.834414 (E_RNA) where: Base-Base interactions energy: -131.402 where: short stacking energy: -68.223 Base-Backbone interact. energy: -0.868 local terms energy: -135.563906 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -11.481 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -177.400000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.400000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.400000 (E_RNA) where: Base-Base interactions energy: -55.165 where: short stacking energy: -51.116 Base-Backbone interact. energy: -0.930 local terms energy: -121.304840 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -15.263 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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -738.802029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.802029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.802029 (E_RNA) where: Base-Base interactions energy: -488.913 where: short stacking energy: -215.290 Base-Backbone interact. energy: -0.384 local terms energy: -249.505408 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -66.907 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -695.214255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.214255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.214255 (E_RNA) where: Base-Base interactions energy: -469.693 where: short stacking energy: -203.873 Base-Backbone interact. energy: -2.093 local terms energy: -223.427784 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -605.209061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.209061 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.938 local terms energy: -203.251746 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -43.909 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -607.291077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.291077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.291077 (E_RNA) where: Base-Base interactions energy: -411.155 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.336 local terms energy: -195.800769 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.528 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -488.056538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.056538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.056538 (E_RNA) where: Base-Base interactions energy: -299.153 where: short stacking energy: -146.969 Base-Backbone interact. energy: -1.364 local terms energy: -187.539139 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -30.699 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -434.121141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.121141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.121141 (E_RNA) where: Base-Base interactions energy: -254.503 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.246 local terms energy: -179.372739 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -406.659332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.659332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.659332 (E_RNA) where: Base-Base interactions energy: -222.854 where: short stacking energy: -123.733 Base-Backbone interact. energy: -0.428 local terms energy: -183.377194 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -32.541 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -330.855989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.855989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.855989 (E_RNA) where: Base-Base interactions energy: -169.357 where: short stacking energy: -86.614 Base-Backbone interact. energy: -1.302 local terms energy: -160.196895 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -13.333 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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -217.804253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.804253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.804253 (E_RNA) where: Base-Base interactions energy: -91.853 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.427 local terms energy: -125.524470 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: 2.738 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -196.982388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.982388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.982388 (E_RNA) where: Base-Base interactions energy: -56.279 where: short stacking energy: -52.558 Base-Backbone interact. energy: -0.673 local terms energy: -140.030516 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -3.971 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -753.273001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.273001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.273001 (E_RNA) where: Base-Base interactions energy: -507.398 where: short stacking energy: -217.589 Base-Backbone interact. energy: -0.653 local terms energy: -245.222330 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -29.568 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -731.469528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.469528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.469528 (E_RNA) where: Base-Base interactions energy: -479.191 where: short stacking energy: -213.907 Base-Backbone interact. energy: -0.400 local terms energy: -251.877969 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -70.374 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -613.462033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.462033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.462033 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -172.316 Base-Backbone interact. energy: -2.180 local terms energy: -219.713926 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -45.861 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -556.739582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.739582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739582 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -155.972 Base-Backbone interact. energy: 0.139 local terms energy: -178.878336 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -33.274 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: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -467.841420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.841420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.841420 (E_RNA) where: Base-Base interactions energy: -283.519 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.071 local terms energy: -184.251557 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -34.074 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -424.085822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.085822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.085822 (E_RNA) where: Base-Base interactions energy: -248.925 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.791 local terms energy: -174.369461 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -365.764775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.764775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.764775 (E_RNA) where: Base-Base interactions energy: -205.320 where: short stacking energy: -105.612 Base-Backbone interact. energy: 0.854 local terms energy: -161.298409 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -282.218741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.218741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.218741 (E_RNA) where: Base-Base interactions energy: -128.546 where: short stacking energy: -74.180 Base-Backbone interact. energy: 0.144 local terms energy: -153.816664 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -196.561544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.561544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.561544 (E_RNA) where: Base-Base interactions energy: -73.188 where: short stacking energy: -60.418 Base-Backbone interact. energy: 1.356 local terms energy: -124.729307 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: 2.042 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -196.865683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.865683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.865683 (E_RNA) where: Base-Base interactions energy: -67.647 where: short stacking energy: -44.072 Base-Backbone interact. energy: 5.891 local terms energy: -135.109271 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: 8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -722.709150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.709150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.709150 (E_RNA) where: Base-Base interactions energy: -470.701 where: short stacking energy: -201.773 Base-Backbone interact. energy: -1.780 local terms energy: -250.228261 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -72.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -686.531114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.531114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.531114 (E_RNA) where: Base-Base interactions energy: -449.833 where: short stacking energy: -200.674 Base-Backbone interact. energy: -0.282 local terms energy: -236.416321 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -63.745 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -578.801820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.801820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801820 (E_RNA) where: Base-Base interactions energy: -365.036 where: short stacking energy: -153.507 Base-Backbone interact. energy: -1.390 local terms energy: -212.376067 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -44.128 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -547.205107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.205107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205107 (E_RNA) where: Base-Base interactions energy: -354.160 where: short stacking energy: -142.427 Base-Backbone interact. energy: 0.537 local terms energy: -193.582615 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -470.103358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.103358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.103358 (E_RNA) where: Base-Base interactions energy: -278.273 where: short stacking energy: -134.649 Base-Backbone interact. energy: 0.785 local terms energy: -192.615078 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -30.636 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -406.528193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.528193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.528193 (E_RNA) where: Base-Base interactions energy: -236.884 where: short stacking energy: -124.524 Base-Backbone interact. energy: -0.952 local terms energy: -168.692118 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -23.086 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -370.120987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.120987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.120987 (E_RNA) where: Base-Base interactions energy: -209.554 where: short stacking energy: -117.449 Base-Backbone interact. energy: -0.518 local terms energy: -160.048731 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -281.603034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.603034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.603034 (E_RNA) where: Base-Base interactions energy: -140.703 where: short stacking energy: -59.613 Base-Backbone interact. energy: 0.187 local terms energy: -141.087117 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -213.431843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.431843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.431843 (E_RNA) where: Base-Base interactions energy: -92.925 where: short stacking energy: -65.436 Base-Backbone interact. energy: -1.006 local terms energy: -119.500790 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: 9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -199.477491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.477491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.477491 (E_RNA) where: Base-Base interactions energy: -64.734 where: short stacking energy: -53.954 Base-Backbone interact. energy: 0.713 local terms energy: -135.457069 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -727.470741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.470741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.470741 (E_RNA) where: Base-Base interactions energy: -476.483 where: short stacking energy: -198.456 Base-Backbone interact. energy: -1.746 local terms energy: -249.241645 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -68.052 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: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -695.944141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.944141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.944141 (E_RNA) where: Base-Base interactions energy: -457.306 where: short stacking energy: -207.331 Base-Backbone interact. energy: -1.570 local terms energy: -237.068163 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -65.187 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -577.101669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101669 (E_RNA) where: Base-Base interactions energy: -356.583 where: short stacking energy: -150.556 Base-Backbone interact. energy: -1.515 local terms energy: -219.003340 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -46.721 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -594.886844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886844 (E_RNA) where: Base-Base interactions energy: -379.067 where: short stacking energy: -182.909 Base-Backbone interact. energy: -1.068 local terms energy: -214.752129 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -52.999 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -422.390188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.390188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.390188 (E_RNA) where: Base-Base interactions energy: -233.440 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.656 local terms energy: -188.294273 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -31.825 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -476.967039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.967039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.967039 (E_RNA) where: Base-Base interactions energy: -286.611 where: short stacking energy: -140.106 Base-Backbone interact. energy: 0.944 local terms energy: -191.299385 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -39.527 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -365.350394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.350394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.350394 (E_RNA) where: Base-Base interactions energy: -215.359 where: short stacking energy: -100.670 Base-Backbone interact. energy: 2.668 local terms energy: -152.659261 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -13.966 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -315.582018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.582018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.582018 (E_RNA) where: Base-Base interactions energy: -161.089 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.321 local terms energy: -154.171662 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -202.524446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.524446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.524446 (E_RNA) where: Base-Base interactions energy: -90.909 where: short stacking energy: -75.187 Base-Backbone interact. energy: -1.649 local terms energy: -109.965865 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -1.517 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -190.372132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.372132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.372132 (E_RNA) where: Base-Base interactions energy: -67.917 where: short stacking energy: -58.843 Base-Backbone interact. energy: -0.061 local terms energy: -122.394968 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: 0.594 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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -753.633969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.633969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.633969 (E_RNA) where: Base-Base interactions energy: -503.574 where: short stacking energy: -209.402 Base-Backbone interact. energy: -1.131 local terms energy: -248.928531 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -68.439 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: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -669.707262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.707262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.707262 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -188.921 Base-Backbone interact. energy: -0.635 local terms energy: -239.462134 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -64.258 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -576.932445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932445 (E_RNA) where: Base-Base interactions energy: -363.906 where: short stacking energy: -146.545 Base-Backbone interact. energy: 0.450 local terms energy: -213.476345 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -580.861959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.861959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861959 (E_RNA) where: Base-Base interactions energy: -382.041 where: short stacking energy: -174.106 Base-Backbone interact. energy: 0.141 local terms energy: -198.961862 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -40.875 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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -414.400290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.400290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.400290 (E_RNA) where: Base-Base interactions energy: -233.115 where: short stacking energy: -111.374 Base-Backbone interact. energy: -1.587 local terms energy: -179.698512 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -26.086 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -449.493883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.493883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.493883 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -118.905 Base-Backbone interact. energy: -1.501 local terms energy: -189.143866 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -31.179 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -420.837209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.837209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.837209 (E_RNA) where: Base-Base interactions energy: -265.293 where: short stacking energy: -117.744 Base-Backbone interact. energy: -1.414 local terms energy: -154.130776 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -24.839 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: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -222.520817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.520817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.520817 (E_RNA) where: Base-Base interactions energy: -98.630 where: short stacking energy: -62.996 Base-Backbone interact. energy: 0.937 local terms energy: -124.827719 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: 2.397 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -300.930365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.930365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.930365 (E_RNA) where: Base-Base interactions energy: -153.156 where: short stacking energy: -81.153 Base-Backbone interact. energy: -0.323 local terms energy: -147.451163 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -15.263 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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -209.412508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.412508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.412508 (E_RNA) where: Base-Base interactions energy: -73.800 where: short stacking energy: -53.112 Base-Backbone interact. energy: -0.300 local terms energy: -135.311757 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: 10.677 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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -744.954031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.954031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.954031 (E_RNA) where: Base-Base interactions energy: -501.405 where: short stacking energy: -211.548 Base-Backbone interact. energy: -0.845 local terms energy: -242.703916 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -69.477 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -686.002242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.002242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.002242 (E_RNA) where: Base-Base interactions energy: -458.538 where: short stacking energy: -209.224 Base-Backbone interact. energy: -0.329 local terms energy: -227.135384 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -605.868837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.868837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868837 (E_RNA) where: Base-Base interactions energy: -398.297 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.209 local terms energy: -207.363177 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -44.439 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -538.790688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.790688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.790688 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -152.545 Base-Backbone interact. energy: 0.511 local terms energy: -191.029980 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -469.271176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.271176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.271176 (E_RNA) where: Base-Base interactions energy: -290.527 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.604 local terms energy: -178.139917 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -26.583 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -378.485138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.485138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.485138 (E_RNA) where: Base-Base interactions energy: -219.274 where: short stacking energy: -108.874 Base-Backbone interact. energy: -0.739 local terms energy: -158.472458 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -21.920 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: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -377.668439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.668439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.668439 (E_RNA) where: Base-Base interactions energy: -195.906 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.422 local terms energy: -181.341239 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -28.168 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -202.221683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.221683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.221683 (E_RNA) where: Base-Base interactions energy: -69.749 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.656 local terms energy: -131.816658 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: 0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -297.913881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.913881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.913881 (E_RNA) where: Base-Base interactions energy: -159.145 where: short stacking energy: -74.609 Base-Backbone interact. energy: 1.928 local terms energy: -140.697556 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -4.251 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -175.706736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.706736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.706736 (E_RNA) where: Base-Base interactions energy: -58.538 where: short stacking energy: -50.918 Base-Backbone interact. energy: -1.119 local terms energy: -116.049618 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -746.225120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.225120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.225120 (E_RNA) where: Base-Base interactions energy: -493.811 where: short stacking energy: -203.278 Base-Backbone interact. energy: 0.175 local terms energy: -252.588886 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -71.060 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: 271 Temperature: 0.950000 Total energy: -715.613035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.613035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.613035 (E_RNA) where: Base-Base interactions energy: -478.161 where: short stacking energy: -202.430 Base-Backbone interact. energy: -1.532 local terms energy: -235.919579 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -68.901 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: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -576.227356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227356 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.792 local terms energy: -204.522149 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -583.138484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138484 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -151.712 Base-Backbone interact. energy: -1.080 local terms energy: -196.901475 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -469.939040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.939040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.939040 (E_RNA) where: Base-Base interactions energy: -273.109 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.862 local terms energy: -195.967965 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -30.311 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -401.417515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.417515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.417515 (E_RNA) where: Base-Base interactions energy: -218.629 where: short stacking energy: -110.103 Base-Backbone interact. energy: -0.355 local terms energy: -182.434363 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -28.839 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: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -390.091706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.091706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.091706 (E_RNA) where: Base-Base interactions energy: -227.876 where: short stacking energy: -100.282 Base-Backbone interact. energy: -0.734 local terms energy: -161.481439 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -21.177 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -276.993855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.993855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.993855 (E_RNA) where: Base-Base interactions energy: -139.628 where: short stacking energy: -78.849 Base-Backbone interact. energy: 0.040 local terms energy: -137.405793 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -1.112 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -192.903976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.903976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.903976 (E_RNA) where: Base-Base interactions energy: -64.482 where: short stacking energy: -37.712 Base-Backbone interact. energy: -0.952 local terms energy: -127.469968 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: 16.894 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: 271 Temperature: 1.350000 Total energy: -204.470198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.470198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.470198 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.043 local terms energy: -136.045837 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -733.502282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.502282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.502282 (E_RNA) where: Base-Base interactions energy: -484.115 where: short stacking energy: -206.852 Base-Backbone interact. energy: -0.297 local terms energy: -249.090334 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -36.878 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: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -743.016739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.016739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.016739 (E_RNA) where: Base-Base interactions energy: -504.633 where: short stacking energy: -201.747 Base-Backbone interact. energy: -1.666 local terms energy: -236.718011 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -64.670 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: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -616.158414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.158414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.158414 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -170.427 Base-Backbone interact. energy: 0.106 local terms energy: -222.816762 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -51.045 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: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -582.053573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.053573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053573 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.228 local terms energy: -197.275367 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -481.693774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693774 (E_RNA) where: Base-Base interactions energy: -275.912 where: short stacking energy: -125.507 Base-Backbone interact. energy: -0.741 local terms energy: -205.040874 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -35.219 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: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -406.818277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.818277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.818277 (E_RNA) where: Base-Base interactions energy: -241.712 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.503 local terms energy: -164.603432 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -21.886 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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -387.550198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.550198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.550198 (E_RNA) where: Base-Base interactions energy: -220.838 where: short stacking energy: -108.645 Base-Backbone interact. energy: -0.964 local terms energy: -165.748307 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -20.982 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -271.850311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.850311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.850311 (E_RNA) where: Base-Base interactions energy: -140.464 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.378 local terms energy: -131.009122 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: 6.559 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -228.161899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.161899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.161899 (E_RNA) where: Base-Base interactions energy: -90.053 where: short stacking energy: -56.240 Base-Backbone interact. energy: 0.285 local terms energy: -138.393483 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -3.801 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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -198.713713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.713713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.713713 (E_RNA) where: Base-Base interactions energy: -44.841 where: short stacking energy: -36.018 Base-Backbone interact. energy: 1.230 local terms energy: -155.102646 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: 0.798 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -726.021847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.021847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.021847 (E_RNA) where: Base-Base interactions energy: -481.765 where: short stacking energy: -208.661 Base-Backbone interact. energy: -1.186 local terms energy: -243.071672 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -62.198 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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -739.815549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.815549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.815549 (E_RNA) where: Base-Base interactions energy: -484.664 where: short stacking energy: -210.414 Base-Backbone interact. energy: 0.178 local terms energy: -255.329197 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -68.194 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: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -611.381942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.381942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.381942 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -164.540 Base-Backbone interact. energy: -1.552 local terms energy: -217.792438 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -48.935 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -550.102844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.102844 (E_RNA) where: Base-Base interactions energy: -352.331 where: short stacking energy: -146.248 Base-Backbone interact. energy: 0.250 local terms energy: -198.022134 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -454.021906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.021906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.021906 (E_RNA) where: Base-Base interactions energy: -280.794 where: short stacking energy: -144.117 Base-Backbone interact. energy: -2.533 local terms energy: -170.695320 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -37.278 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: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -409.310955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.310955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.310955 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.701 local terms energy: -188.508010 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -16.088 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -348.953673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.953673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.953673 (E_RNA) where: Base-Base interactions energy: -194.218 where: short stacking energy: -87.405 Base-Backbone interact. energy: -1.580 local terms energy: -153.156079 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -238.545492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.545492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.545492 (E_RNA) where: Base-Base interactions energy: -104.682 where: short stacking energy: -59.642 Base-Backbone interact. energy: -0.423 local terms energy: -133.439792 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: 0.806 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -201.350743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.350743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.350743 (E_RNA) where: Base-Base interactions energy: -70.591 where: short stacking energy: -49.952 Base-Backbone interact. energy: -2.660 local terms energy: -128.100216 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: 12.543 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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -195.095992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.095992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.095992 (E_RNA) where: Base-Base interactions energy: -65.865 where: short stacking energy: -27.242 Base-Backbone interact. energy: -0.944 local terms energy: -128.286805 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -29.252 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -746.984403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.984403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.984403 (E_RNA) where: Base-Base interactions energy: -499.983 where: short stacking energy: -208.455 Base-Backbone interact. energy: -0.138 local terms energy: -246.863020 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -67.607 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -729.403682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.403682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.403682 (E_RNA) where: Base-Base interactions energy: -482.520 where: short stacking energy: -208.910 Base-Backbone interact. energy: -1.889 local terms energy: -244.994560 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -70.772 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -577.910608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.910608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910608 (E_RNA) where: Base-Base interactions energy: -379.206 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.274 local terms energy: -198.430431 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -37.917 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: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -591.540094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540094 (E_RNA) where: Base-Base interactions energy: -392.806 where: short stacking energy: -168.052 Base-Backbone interact. energy: -1.017 local terms energy: -197.716893 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.518 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -443.765551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.765551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765551 (E_RNA) where: Base-Base interactions energy: -262.564 where: short stacking energy: -133.511 Base-Backbone interact. energy: -0.231 local terms energy: -180.970397 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -33.783 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -479.506904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.506904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.506904 (E_RNA) where: Base-Base interactions energy: -296.281 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.486 local terms energy: -182.739804 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -38.190 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -364.608272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.608272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.608272 (E_RNA) where: Base-Base interactions energy: -194.927 where: short stacking energy: -103.998 Base-Backbone interact. energy: 0.575 local terms energy: -170.256389 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -219.059453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.059453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.059453 (E_RNA) where: Base-Base interactions energy: -103.197 where: short stacking energy: -60.354 Base-Backbone interact. energy: -0.095 local terms energy: -115.767698 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 9.250 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: 274 Temperature: 1.300000 Total energy: -213.588214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.588214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.588214 (E_RNA) where: Base-Base interactions energy: -84.676 where: short stacking energy: -79.876 Base-Backbone interact. energy: 0.156 local terms energy: -129.068562 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -5.961 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -174.955051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.955051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.955051 (E_RNA) where: Base-Base interactions energy: -56.183 where: short stacking energy: -55.940 Base-Backbone interact. energy: 1.119 local terms energy: -119.890913 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: 2.703 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -742.964909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.964909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.964909 (E_RNA) where: Base-Base interactions energy: -491.233 where: short stacking energy: -208.843 Base-Backbone interact. energy: -1.726 local terms energy: -250.005947 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -71.304 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -747.307447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.307447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.307447 (E_RNA) where: Base-Base interactions energy: -498.233 where: short stacking energy: -211.454 Base-Backbone interact. energy: -0.830 local terms energy: -248.245309 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -577.766293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.766293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766293 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -156.339 Base-Backbone interact. energy: 0.573 local terms energy: -195.044747 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -587.258326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258326 (E_RNA) where: Base-Base interactions energy: -373.556 where: short stacking energy: -163.191 Base-Backbone interact. energy: -2.338 local terms energy: -211.364160 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -50.738 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: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -495.171566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.171566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.171566 (E_RNA) where: Base-Base interactions energy: -301.997 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.802 local terms energy: -192.373201 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -35.734 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -406.558766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.558766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.558766 (E_RNA) where: Base-Base interactions energy: -221.598 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.206 local terms energy: -184.754760 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -416.808988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.808988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.808988 (E_RNA) where: Base-Base interactions energy: -243.059 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.897 local terms energy: -172.853332 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -28.867 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -218.210389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.210389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.210389 (E_RNA) where: Base-Base interactions energy: -95.876 where: short stacking energy: -77.040 Base-Backbone interact. energy: -1.980 local terms energy: -120.354355 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -200.378054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.378054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.378054 (E_RNA) where: Base-Base interactions energy: -66.702 where: short stacking energy: -37.776 Base-Backbone interact. energy: -0.574 local terms energy: -133.102364 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: 5.349 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -181.606316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.606316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.606316 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -33.790 Base-Backbone interact. energy: -1.701 local terms energy: -136.992198 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: 18.496 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -737.959272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.959272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.959272 (E_RNA) where: Base-Base interactions energy: -495.041 where: short stacking energy: -219.414 Base-Backbone interact. energy: -1.264 local terms energy: -241.654680 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -68.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -711.312554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.312554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.312554 (E_RNA) where: Base-Base interactions energy: -478.861 where: short stacking energy: -203.889 Base-Backbone interact. energy: -0.617 local terms energy: -231.834958 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -67.872 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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -589.445782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.445782 (E_RNA) where: Base-Base interactions energy: -377.245 where: short stacking energy: -174.214 Base-Backbone interact. energy: 0.785 local terms energy: -212.985195 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -53.641 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -568.236917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236917 (E_RNA) where: Base-Base interactions energy: -383.692 where: short stacking energy: -174.691 Base-Backbone interact. energy: -1.039 local terms energy: -183.506222 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -46.226 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -486.296629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.296629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.296629 (E_RNA) where: Base-Base interactions energy: -300.205 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.615 local terms energy: -185.476721 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -34.311 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -391.680718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.680718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.680718 (E_RNA) where: Base-Base interactions energy: -218.380 where: short stacking energy: -117.876 Base-Backbone interact. energy: -1.196 local terms energy: -172.104921 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -30.318 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -407.794562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.794562 (E_RNA) where: Base-Base interactions energy: -239.263 where: short stacking energy: -108.734 Base-Backbone interact. energy: 1.368 local terms energy: -169.900500 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -244.867815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.867815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.867815 (E_RNA) where: Base-Base interactions energy: -93.837 where: short stacking energy: -77.269 Base-Backbone interact. energy: 0.671 local terms energy: -151.701707 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -194.667843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.667843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.667843 (E_RNA) where: Base-Base interactions energy: -62.113 where: short stacking energy: -51.824 Base-Backbone interact. energy: 0.439 local terms energy: -132.993597 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -18.703 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -206.611073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.611073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.611073 (E_RNA) where: Base-Base interactions energy: -61.817 where: short stacking energy: -55.020 Base-Backbone interact. energy: -0.501 local terms energy: -144.293088 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.737 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -735.791537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.791537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.791537 (E_RNA) where: Base-Base interactions energy: -495.326 where: short stacking energy: -216.008 Base-Backbone interact. energy: -1.197 local terms energy: -239.268927 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -69.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -727.569362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.569362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.569362 (E_RNA) where: Base-Base interactions energy: -488.849 where: short stacking energy: -204.619 Base-Backbone interact. energy: -0.396 local terms energy: -238.324667 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -36.123 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: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -596.948268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.948268 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -171.938 Base-Backbone interact. energy: -1.298 local terms energy: -202.645729 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -32.483 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -555.823553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.823553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.823553 (E_RNA) where: Base-Base interactions energy: -351.289 where: short stacking energy: -141.456 Base-Backbone interact. energy: -1.325 local terms energy: -203.210060 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -41.092 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -470.757087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.757087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.757087 (E_RNA) where: Base-Base interactions energy: -277.117 where: short stacking energy: -131.250 Base-Backbone interact. energy: 2.891 local terms energy: -196.531255 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -428.367963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.367963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.367963 (E_RNA) where: Base-Base interactions energy: -262.727 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.603 local terms energy: -165.037918 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -30.198 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -357.317433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.317433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.317433 (E_RNA) where: Base-Base interactions energy: -196.087 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.307 local terms energy: -160.923469 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -19.565 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -203.791050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.791050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.791050 (E_RNA) where: Base-Base interactions energy: -71.923 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.554 local terms energy: -131.314031 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -1.290 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -211.295557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.295557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.295557 (E_RNA) where: Base-Base interactions energy: -62.659 where: short stacking energy: -51.118 Base-Backbone interact. energy: -1.887 local terms energy: -146.749284 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: 2.307 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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -195.186552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.186552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.186552 (E_RNA) where: Base-Base interactions energy: -68.624 where: short stacking energy: -63.962 Base-Backbone interact. energy: -1.897 local terms energy: -124.665356 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: 0.234 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -733.277815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.277815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.277815 (E_RNA) where: Base-Base interactions energy: -495.372 where: short stacking energy: -215.605 Base-Backbone interact. energy: -0.085 local terms energy: -237.820957 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -70.456 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -703.707528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.707528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.707528 (E_RNA) where: Base-Base interactions energy: -472.397 where: short stacking energy: -192.600 Base-Backbone interact. energy: -1.245 local terms energy: -230.066282 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -64.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -585.316681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316681 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -153.300 Base-Backbone interact. energy: -1.355 local terms energy: -210.098343 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -24.269 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -562.129891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129891 (E_RNA) where: Base-Base interactions energy: -352.087 where: short stacking energy: -145.581 Base-Backbone interact. energy: -1.134 local terms energy: -208.909374 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -499.835671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.835671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835671 (E_RNA) where: Base-Base interactions energy: -314.148 where: short stacking energy: -133.674 Base-Backbone interact. energy: -1.539 local terms energy: -184.148805 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -36.950 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -444.563769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.563769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.563769 (E_RNA) where: Base-Base interactions energy: -256.406 where: short stacking energy: -127.236 Base-Backbone interact. energy: -1.182 local terms energy: -186.976654 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -34.084 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -366.900055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.900055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.900055 (E_RNA) where: Base-Base interactions energy: -208.427 where: short stacking energy: -102.593 Base-Backbone interact. energy: 5.761 local terms energy: -164.233780 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -213.902182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.902182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.902182 (E_RNA) where: Base-Base interactions energy: -74.084 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.884 local terms energy: -138.934444 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -13.752 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -193.962897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.962897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.962897 (E_RNA) where: Base-Base interactions energy: -71.572 where: short stacking energy: -68.676 Base-Backbone interact. energy: -0.329 local terms energy: -122.061667 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -188.863640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.863640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.863640 (E_RNA) where: Base-Base interactions energy: -63.793 where: short stacking energy: -41.918 Base-Backbone interact. energy: 1.905 local terms energy: -126.974959 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -8.098 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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -742.578509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.578509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.578509 (E_RNA) where: Base-Base interactions energy: -484.505 where: short stacking energy: -215.135 Base-Backbone interact. energy: -0.523 local terms energy: -257.551169 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -70.845 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -714.167798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.167798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.167798 (E_RNA) where: Base-Base interactions energy: -460.141 where: short stacking energy: -202.432 Base-Backbone interact. energy: 0.675 local terms energy: -254.702092 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -72.891 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -609.073760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.073760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073760 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.999 local terms energy: -216.578363 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -514.634710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.634710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.634710 (E_RNA) where: Base-Base interactions energy: -335.265 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.669 local terms energy: -178.700786 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -32.802 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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -538.817904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.817904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.817904 (E_RNA) where: Base-Base interactions energy: -350.400 where: short stacking energy: -158.021 Base-Backbone interact. energy: -2.092 local terms energy: -186.325824 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -48.190 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: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -412.309622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.309622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.309622 (E_RNA) where: Base-Base interactions energy: -236.552 where: short stacking energy: -116.844 Base-Backbone interact. energy: -0.467 local terms energy: -175.289683 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -392.183713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.183713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.183713 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -121.828 Base-Backbone interact. energy: -0.528 local terms energy: -160.969335 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -25.861 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -219.936353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.936353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.936353 (E_RNA) where: Base-Base interactions energy: -80.367 where: short stacking energy: -57.775 Base-Backbone interact. energy: 1.644 local terms energy: -141.212900 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -205.015143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.015143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.015143 (E_RNA) where: Base-Base interactions energy: -72.889 where: short stacking energy: -72.348 Base-Backbone interact. energy: -0.622 local terms energy: -131.504075 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -200.669491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.669491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.669491 (E_RNA) where: Base-Base interactions energy: -75.335 where: short stacking energy: -59.111 Base-Backbone interact. energy: -0.083 local terms energy: -125.251612 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -15.580 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -733.536283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.536283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.536283 (E_RNA) where: Base-Base interactions energy: -483.079 where: short stacking energy: -212.439 Base-Backbone interact. energy: -0.890 local terms energy: -249.567244 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -71.915 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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -718.551277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.551277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.551277 (E_RNA) where: Base-Base interactions energy: -476.858 where: short stacking energy: -195.532 Base-Backbone interact. energy: -1.621 local terms energy: -240.072807 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -594.654903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654903 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.615 local terms energy: -203.416224 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.670 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -490.573657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.573657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.573657 (E_RNA) where: Base-Base interactions energy: -300.394 where: short stacking energy: -144.132 Base-Backbone interact. energy: -1.096 local terms energy: -189.082896 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -510.020386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.020386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.020386 (E_RNA) where: Base-Base interactions energy: -317.301 where: short stacking energy: -147.272 Base-Backbone interact. energy: -1.054 local terms energy: -191.665950 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -38.219 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -433.878485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.878485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.878485 (E_RNA) where: Base-Base interactions energy: -248.191 where: short stacking energy: -124.566 Base-Backbone interact. energy: 1.788 local terms energy: -187.475122 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -35.341 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -376.327940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.327940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327940 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -90.149 Base-Backbone interact. energy: 0.377 local terms energy: -170.556891 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -17.128 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: 280 Temperature: 1.250000 Total energy: -206.758896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.758896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.758896 (E_RNA) where: Base-Base interactions energy: -78.435 where: short stacking energy: -73.193 Base-Backbone interact. energy: 6.159 local terms energy: -134.483253 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: 4.030 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -200.642537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.642537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.642537 (E_RNA) where: Base-Base interactions energy: -85.768 where: short stacking energy: -58.032 Base-Backbone interact. energy: 0.549 local terms energy: -115.423629 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: 5.971 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -175.169625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.169625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.169625 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -38.000 Base-Backbone interact. energy: 1.072 local terms energy: -128.345038 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: 6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -747.970961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.970961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.970961 (E_RNA) where: Base-Base interactions energy: -502.517 where: short stacking energy: -214.328 Base-Backbone interact. energy: -2.506 local terms energy: -242.948680 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -69.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -732.315447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.315447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.315447 (E_RNA) where: Base-Base interactions energy: -487.526 where: short stacking energy: -199.519 Base-Backbone interact. energy: -0.031 local terms energy: -244.758561 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -596.670728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.670728 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -154.238 Base-Backbone interact. energy: 0.202 local terms energy: -208.044371 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -45.980 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: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -531.763796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.763796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.763796 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.744 local terms energy: -196.531772 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -44.647 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -488.720552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.720552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.720552 (E_RNA) where: Base-Base interactions energy: -292.872 where: short stacking energy: -143.224 Base-Backbone interact. energy: -2.212 local terms energy: -193.636503 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -43.900 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -443.334469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.334469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.334469 (E_RNA) where: Base-Base interactions energy: -264.076 where: short stacking energy: -116.602 Base-Backbone interact. energy: -2.503 local terms energy: -176.755647 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -367.697772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.697772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.697772 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -95.205 Base-Backbone interact. energy: 0.536 local terms energy: -159.637752 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -10.053 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: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -235.283220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.283220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.283220 (E_RNA) where: Base-Base interactions energy: -110.022 where: short stacking energy: -60.904 Base-Backbone interact. energy: 1.365 local terms energy: -126.626322 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: 4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -213.340371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.340371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.340371 (E_RNA) where: Base-Base interactions energy: -71.338 where: short stacking energy: -57.562 Base-Backbone interact. energy: 1.006 local terms energy: -143.008755 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -173.866843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.866843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.866843 (E_RNA) where: Base-Base interactions energy: -51.206 where: short stacking energy: -43.680 Base-Backbone interact. energy: -0.511 local terms energy: -122.149838 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: 5.472 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: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -723.266125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.266125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.266125 (E_RNA) where: Base-Base interactions energy: -482.186 where: short stacking energy: -214.306 Base-Backbone interact. energy: -1.337 local terms energy: -239.743110 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -69.186 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: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -740.089948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.089948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.089948 (E_RNA) where: Base-Base interactions energy: -499.880 where: short stacking energy: -223.568 Base-Backbone interact. energy: -2.140 local terms energy: -238.070293 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -632.355663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.355663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.355663 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -182.911 Base-Backbone interact. energy: -1.312 local terms energy: -212.469323 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -62.828 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: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -526.029950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.029950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.029950 (E_RNA) where: Base-Base interactions energy: -325.551 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.949 local terms energy: -199.530535 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -41.518 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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -516.905581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.905581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.905581 (E_RNA) where: Base-Base interactions energy: -325.626 where: short stacking energy: -135.433 Base-Backbone interact. energy: -1.165 local terms energy: -190.114135 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -478.915404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.915404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.915404 (E_RNA) where: Base-Base interactions energy: -298.597 where: short stacking energy: -140.229 Base-Backbone interact. energy: -1.335 local terms energy: -178.984023 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -28.810 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -384.220845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.220845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.220845 (E_RNA) where: Base-Base interactions energy: -213.705 where: short stacking energy: -106.737 Base-Backbone interact. energy: 0.355 local terms energy: -170.871192 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -28.579 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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -278.708020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.708020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.708020 (E_RNA) where: Base-Base interactions energy: -138.549 where: short stacking energy: -68.023 Base-Backbone interact. energy: -1.695 local terms energy: -138.463462 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -0.072 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -239.751606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.751606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.751606 (E_RNA) where: Base-Base interactions energy: -101.133 where: short stacking energy: -62.028 Base-Backbone interact. energy: -2.153 local terms energy: -136.466245 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -180.644827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.644827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.644827 (E_RNA) where: Base-Base interactions energy: -54.931 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.734 local terms energy: -124.980264 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: 0.877 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -729.400391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.400391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.400391 (E_RNA) where: Base-Base interactions energy: -492.131 where: short stacking energy: -213.261 Base-Backbone interact. energy: -0.660 local terms energy: -236.609416 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -714.609360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.609360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.609360 (E_RNA) where: Base-Base interactions energy: -471.770 where: short stacking energy: -211.637 Base-Backbone interact. energy: -0.591 local terms energy: -242.247892 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -34.609 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: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -629.232279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.232279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.232279 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.729 local terms energy: -196.419858 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -52.219 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -548.020736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020736 (E_RNA) where: Base-Base interactions energy: -348.470 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.377 local terms energy: -199.172966 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -39.855 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -507.893731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.893731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.893731 (E_RNA) where: Base-Base interactions energy: -318.800 where: short stacking energy: -148.054 Base-Backbone interact. energy: -1.248 local terms energy: -187.846356 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -35.397 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -452.666686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.666686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.666686 (E_RNA) where: Base-Base interactions energy: -280.606 where: short stacking energy: -123.245 Base-Backbone interact. energy: -3.111 local terms energy: -168.950302 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -30.044 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -359.420824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.420824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.420824 (E_RNA) where: Base-Base interactions energy: -197.033 where: short stacking energy: -97.754 Base-Backbone interact. energy: -0.682 local terms energy: -161.705835 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -24.543 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -290.140670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.140670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.140670 (E_RNA) where: Base-Base interactions energy: -164.957 where: short stacking energy: -86.822 Base-Backbone interact. energy: 0.623 local terms energy: -125.806644 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -207.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.240730 (E_RNA) where: Base-Base interactions energy: -62.081 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.970 local terms energy: -144.189169 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: 5.136 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -187.293088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.293088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.293088 (E_RNA) where: Base-Base interactions energy: -62.376 where: short stacking energy: -56.826 Base-Backbone interact. energy: 0.580 local terms energy: -125.496992 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -0.198 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -720.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.821987 (E_RNA) where: Base-Base interactions energy: -481.111 where: short stacking energy: -209.031 Base-Backbone interact. energy: 0.216 local terms energy: -239.926930 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -70.965 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: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -694.019268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.019268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.019268 (E_RNA) where: Base-Base interactions energy: -461.356 where: short stacking energy: -198.024 Base-Backbone interact. energy: -0.754 local terms energy: -231.909370 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -608.906932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.906932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906932 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.866 local terms energy: -212.197374 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -540.448791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.448791 (E_RNA) where: Base-Base interactions energy: -339.743 where: short stacking energy: -162.069 Base-Backbone interact. energy: -2.288 local terms energy: -198.418106 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -39.766 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -465.028046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.028046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.028046 (E_RNA) where: Base-Base interactions energy: -272.096 where: short stacking energy: -128.858 Base-Backbone interact. energy: -1.052 local terms energy: -191.880133 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -37.028 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -417.805198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.805198 (E_RNA) where: Base-Base interactions energy: -251.663 where: short stacking energy: -112.237 Base-Backbone interact. energy: -2.670 local terms energy: -163.472458 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -23.725 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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -355.776383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.776383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.776383 (E_RNA) where: Base-Base interactions energy: -204.605 where: short stacking energy: -97.616 Base-Backbone interact. energy: 0.487 local terms energy: -151.657967 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -14.684 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: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -286.955084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.955084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.955084 (E_RNA) where: Base-Base interactions energy: -139.243 where: short stacking energy: -69.562 Base-Backbone interact. energy: -1.173 local terms energy: -146.539377 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -13.186 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -211.191140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.191140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.191140 (E_RNA) where: Base-Base interactions energy: -79.417 where: short stacking energy: -77.441 Base-Backbone interact. energy: -0.211 local terms energy: -131.562458 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -5.038 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -202.841073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.841073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.841073 (E_RNA) where: Base-Base interactions energy: -72.209 where: short stacking energy: -43.454 Base-Backbone interact. energy: -0.066 local terms energy: -130.565181 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: 3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -723.125722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.125722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.125722 (E_RNA) where: Base-Base interactions energy: -481.931 where: short stacking energy: -209.142 Base-Backbone interact. energy: -1.049 local terms energy: -240.145511 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -65.083 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -728.292626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.292626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.292626 (E_RNA) where: Base-Base interactions energy: -482.715 where: short stacking energy: -220.353 Base-Backbone interact. energy: -2.962 local terms energy: -242.615331 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -69.740 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -599.124264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.124264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.124264 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.802 local terms energy: -199.957220 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -44.428 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -511.655177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.655177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.655177 (E_RNA) where: Base-Base interactions energy: -326.021 where: short stacking energy: -144.269 Base-Backbone interact. energy: 1.099 local terms energy: -186.733063 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -496.454123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.454123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.454123 (E_RNA) where: Base-Base interactions energy: -287.149 where: short stacking energy: -133.776 Base-Backbone interact. energy: -2.422 local terms energy: -206.882350 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -41.099 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -388.347435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.347435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.347435 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.348 local terms energy: -159.009781 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -24.187 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -432.738030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.738030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.738030 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -115.855 Base-Backbone interact. energy: 2.549 local terms energy: -183.212484 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -29.252 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -214.319008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.319008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.319008 (E_RNA) where: Base-Base interactions energy: -87.453 where: short stacking energy: -53.173 Base-Backbone interact. energy: -0.509 local terms energy: -126.356411 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: 11.183 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -203.288022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.288022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.288022 (E_RNA) where: Base-Base interactions energy: -62.624 where: short stacking energy: -52.929 Base-Backbone interact. energy: 1.056 local terms energy: -141.719331 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -3.344 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -188.428204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.428204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.428204 (E_RNA) where: Base-Base interactions energy: -58.696 where: short stacking energy: -37.318 Base-Backbone interact. energy: -1.054 local terms energy: -128.678179 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: 5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -732.685090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.685090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.685090 (E_RNA) where: Base-Base interactions energy: -480.248 where: short stacking energy: -209.996 Base-Backbone interact. energy: -2.319 local terms energy: -250.117731 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -30.722 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: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -730.616749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.616749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.616749 (E_RNA) where: Base-Base interactions energy: -474.098 where: short stacking energy: -221.249 Base-Backbone interact. energy: -2.841 local terms energy: -253.677055 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -74.176 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: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -583.948956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.948956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948956 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -153.144 Base-Backbone interact. energy: 3.114 local terms energy: -193.925911 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -575.625155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625155 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -174.809 Base-Backbone interact. energy: 0.877 local terms energy: -200.498155 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -503.546769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546769 (E_RNA) where: Base-Base interactions energy: -313.793 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.405 local terms energy: -189.348756 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -36.259 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -380.811587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.811587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.811587 (E_RNA) where: Base-Base interactions energy: -218.043 where: short stacking energy: -112.101 Base-Backbone interact. energy: -1.453 local terms energy: -161.315669 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -28.085 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -414.232566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.232566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.232566 (E_RNA) where: Base-Base interactions energy: -248.655 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.741 local terms energy: -164.836603 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -20.562 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: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -246.809437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.809437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.809437 (E_RNA) where: Base-Base interactions energy: -98.178 where: short stacking energy: -62.855 Base-Backbone interact. energy: 2.666 local terms energy: -151.297580 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -3.864 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: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -223.239836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.239836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.239836 (E_RNA) where: Base-Base interactions energy: -73.641 where: short stacking energy: -70.918 Base-Backbone interact. energy: -0.782 local terms energy: -148.815981 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -187.119776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.119776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.119776 (E_RNA) where: Base-Base interactions energy: -61.844 where: short stacking energy: -50.144 Base-Backbone interact. energy: -0.481 local terms energy: -124.794691 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -16.182 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -727.720395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.720395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.720395 (E_RNA) where: Base-Base interactions energy: -483.281 where: short stacking energy: -215.616 Base-Backbone interact. energy: -2.698 local terms energy: -241.741695 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -728.598629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.598629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.598629 (E_RNA) where: Base-Base interactions energy: -491.655 where: short stacking energy: -228.718 Base-Backbone interact. energy: -1.979 local terms energy: -234.965037 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -70.028 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -573.500936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500936 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -136.630 Base-Backbone interact. energy: -0.009 local terms energy: -206.918405 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -35.395 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -535.955215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.955215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955215 (E_RNA) where: Base-Base interactions energy: -335.845 where: short stacking energy: -156.698 Base-Backbone interact. energy: 1.053 local terms energy: -201.163177 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -45.834 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -491.998069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.998069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.998069 (E_RNA) where: Base-Base interactions energy: -300.610 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.602 local terms energy: -190.785218 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -435.505695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.505695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.505695 (E_RNA) where: Base-Base interactions energy: -253.907 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.601 local terms energy: -180.997053 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -386.804620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.804620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.804620 (E_RNA) where: Base-Base interactions energy: -225.371 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.654 local terms energy: -160.779364 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -17.019 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -232.253282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.253282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.253282 (E_RNA) where: Base-Base interactions energy: -98.147 where: short stacking energy: -65.915 Base-Backbone interact. energy: -1.137 local terms energy: -132.969568 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -238.107562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.107562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.107562 (E_RNA) where: Base-Base interactions energy: -90.824 where: short stacking energy: -57.964 Base-Backbone interact. energy: -1.140 local terms energy: -146.143537 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -12.816 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: 287 Temperature: 1.350000 Total energy: -184.010278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.010278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.010278 (E_RNA) where: Base-Base interactions energy: -56.478 where: short stacking energy: -53.887 Base-Backbone interact. energy: 1.719 local terms energy: -129.251248 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -0.014 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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -723.684965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.684965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.684965 (E_RNA) where: Base-Base interactions energy: -476.569 where: short stacking energy: -217.559 Base-Backbone interact. energy: -0.809 local terms energy: -246.307044 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -69.743 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: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -692.836408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.836408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.836408 (E_RNA) where: Base-Base interactions energy: -469.650 where: short stacking energy: -198.127 Base-Backbone interact. energy: -0.000 local terms energy: -223.186739 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -62.189 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -583.981055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.981055 (E_RNA) where: Base-Base interactions energy: -374.414 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.804 local terms energy: -208.762969 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -45.414 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -543.742939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742939 (E_RNA) where: Base-Base interactions energy: -342.436 where: short stacking energy: -159.456 Base-Backbone interact. energy: 2.415 local terms energy: -203.721892 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -524.741122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.741122 (E_RNA) where: Base-Base interactions energy: -336.160 where: short stacking energy: -143.557 Base-Backbone interact. energy: -1.689 local terms energy: -186.892534 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -35.682 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: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -451.106064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.106064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.106064 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -131.637 Base-Backbone interact. energy: -2.687 local terms energy: -187.466351 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -384.299445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.299445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.299445 (E_RNA) where: Base-Base interactions energy: -224.844 where: short stacking energy: -95.329 Base-Backbone interact. energy: 0.445 local terms energy: -159.900136 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -22.253 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: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -225.698656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.698656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.698656 (E_RNA) where: Base-Base interactions energy: -88.672 where: short stacking energy: -73.444 Base-Backbone interact. energy: -1.906 local terms energy: -135.120799 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -0.745 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -208.478988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.478988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.478988 (E_RNA) where: Base-Base interactions energy: -66.340 where: short stacking energy: -42.883 Base-Backbone interact. energy: 1.721 local terms energy: -143.860215 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -193.991072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.991072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.991072 (E_RNA) where: Base-Base interactions energy: -56.662 where: short stacking energy: -46.368 Base-Backbone interact. energy: -0.454 local terms energy: -136.874284 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: 1.590 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: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -708.534355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.534355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.534355 (E_RNA) where: Base-Base interactions energy: -473.342 where: short stacking energy: -207.860 Base-Backbone interact. energy: -1.591 local terms energy: -233.601534 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -66.313 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: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -715.575024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.575024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.575024 (E_RNA) where: Base-Base interactions energy: -476.276 where: short stacking energy: -200.184 Base-Backbone interact. energy: 0.447 local terms energy: -239.745663 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -63.759 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: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -604.411646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.411646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411646 (E_RNA) where: Base-Base interactions energy: -388.926 where: short stacking energy: -174.747 Base-Backbone interact. energy: -1.484 local terms energy: -214.001587 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -566.571551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.571551 (E_RNA) where: Base-Base interactions energy: -352.261 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.470 local terms energy: -213.841241 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -51.875 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -502.933546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.933546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933546 (E_RNA) where: Base-Base interactions energy: -320.044 where: short stacking energy: -131.946 Base-Backbone interact. energy: 1.297 local terms energy: -184.186472 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -462.697412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.697412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.697412 (E_RNA) where: Base-Base interactions energy: -296.715 where: short stacking energy: -147.098 Base-Backbone interact. energy: -2.708 local terms energy: -163.274864 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -388.205023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.205023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.205023 (E_RNA) where: Base-Base interactions energy: -224.216 where: short stacking energy: -103.973 Base-Backbone interact. energy: -1.150 local terms energy: -162.838712 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -23.148 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -214.378386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378386 (E_RNA) where: Base-Base interactions energy: -83.750 where: short stacking energy: -67.049 Base-Backbone interact. energy: 0.611 local terms energy: -131.239414 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -191.303455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.303455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.303455 (E_RNA) where: Base-Base interactions energy: -64.710 where: short stacking energy: -53.681 Base-Backbone interact. energy: -3.793 local terms energy: -122.799852 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: 14.061 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -201.039490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.039490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.039490 (E_RNA) where: Base-Base interactions energy: -75.300 where: short stacking energy: -45.328 Base-Backbone interact. energy: 1.422 local terms energy: -127.161458 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: 1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -732.545088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.545088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.545088 (E_RNA) where: Base-Base interactions energy: -494.302 where: short stacking energy: -205.448 Base-Backbone interact. energy: 1.215 local terms energy: -239.458445 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -70.969 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: 290 Temperature: 0.950000 Total energy: -688.115007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.115007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.115007 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -198.911 Base-Backbone interact. energy: -0.411 local terms energy: -238.301761 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -576.232015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.232015 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -155.143 Base-Backbone interact. energy: -2.032 local terms energy: -218.019420 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -46.162 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -561.007718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007718 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -159.002 Base-Backbone interact. energy: -1.951 local terms energy: -193.931008 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -44.207 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -460.105619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.105619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.105619 (E_RNA) where: Base-Base interactions energy: -266.200 where: short stacking energy: -126.474 Base-Backbone interact. energy: 2.067 local terms energy: -195.972099 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -466.970012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.970012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.970012 (E_RNA) where: Base-Base interactions energy: -294.209 where: short stacking energy: -139.628 Base-Backbone interact. energy: 0.210 local terms energy: -172.971368 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -32.183 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -368.440657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.440657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.440657 (E_RNA) where: Base-Base interactions energy: -192.549 where: short stacking energy: -85.152 Base-Backbone interact. energy: 4.178 local terms energy: -180.069322 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -15.544 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -215.540701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.540701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.540701 (E_RNA) where: Base-Base interactions energy: -69.357 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.730 local terms energy: -145.453136 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -217.765635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.765635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.765635 (E_RNA) where: Base-Base interactions energy: -74.326 where: short stacking energy: -55.866 Base-Backbone interact. energy: -0.771 local terms energy: -142.668874 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -220.116088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.116088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.116088 (E_RNA) where: Base-Base interactions energy: -80.023 where: short stacking energy: -58.051 Base-Backbone interact. energy: 0.088 local terms energy: -140.181913 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -2.985 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -731.408599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.408599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.408599 (E_RNA) where: Base-Base interactions energy: -486.759 where: short stacking energy: -203.883 Base-Backbone interact. energy: -0.883 local terms energy: -243.767110 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -68.056 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -706.982758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.982758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.982758 (E_RNA) where: Base-Base interactions energy: -465.616 where: short stacking energy: -209.489 Base-Backbone interact. energy: -0.775 local terms energy: -240.591572 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -70.801 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: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -579.588642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588642 (E_RNA) where: Base-Base interactions energy: -364.501 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.344 local terms energy: -214.743509 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -569.742003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742003 (E_RNA) where: Base-Base interactions energy: -358.366 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.611 local terms energy: -210.764467 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -469.456834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.456834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.456834 (E_RNA) where: Base-Base interactions energy: -273.533 where: short stacking energy: -134.376 Base-Backbone interact. energy: -0.997 local terms energy: -194.926369 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -31.033 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -465.430187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.430187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.430187 (E_RNA) where: Base-Base interactions energy: -283.862 where: short stacking energy: -132.621 Base-Backbone interact. energy: -0.621 local terms energy: -180.947223 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -30.686 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: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -391.666485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.666485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.666485 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -109.056 Base-Backbone interact. energy: -2.097 local terms energy: -146.851310 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -232.243855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.243855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.243855 (E_RNA) where: Base-Base interactions energy: -91.719 where: short stacking energy: -53.144 Base-Backbone interact. energy: -1.109 local terms energy: -139.416300 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -208.953001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.953001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.953001 (E_RNA) where: Base-Base interactions energy: -71.662 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.851 local terms energy: -136.439625 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: 0.097 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: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -187.896397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.896397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.896397 (E_RNA) where: Base-Base interactions energy: -59.748 where: short stacking energy: -58.234 Base-Backbone interact. energy: 2.397 local terms energy: -130.544953 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: 5.962 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -749.600170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.600170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.600170 (E_RNA) where: Base-Base interactions energy: -503.673 where: short stacking energy: -211.045 Base-Backbone interact. energy: -1.403 local terms energy: -244.523724 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -70.618 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -681.889921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.889921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.889921 (E_RNA) where: Base-Base interactions energy: -450.375 where: short stacking energy: -189.641 Base-Backbone interact. energy: -1.708 local terms energy: -229.806820 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -64.358 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -562.458962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.458962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458962 (E_RNA) where: Base-Base interactions energy: -354.122 where: short stacking energy: -143.901 Base-Backbone interact. energy: -1.147 local terms energy: -207.190752 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -45.826 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -577.374169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.374169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.374169 (E_RNA) where: Base-Base interactions energy: -363.514 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.330 local terms energy: -213.530778 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -475.897512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.897512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.897512 (E_RNA) where: Base-Base interactions energy: -283.374 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.121 local terms energy: -192.401857 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -26.715 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -469.942792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.942792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.942792 (E_RNA) where: Base-Base interactions energy: -277.720 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.484 local terms energy: -191.738870 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -35.482 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -430.079944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.079944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.079944 (E_RNA) where: Base-Base interactions energy: -255.395 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.998 local terms energy: -173.687214 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -28.150 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -216.269274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.269274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.269274 (E_RNA) where: Base-Base interactions energy: -72.504 where: short stacking energy: -38.219 Base-Backbone interact. energy: -2.012 local terms energy: -141.753084 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: 10.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -212.167221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.167221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.167221 (E_RNA) where: Base-Base interactions energy: -72.787 where: short stacking energy: -71.560 Base-Backbone interact. energy: 0.440 local terms energy: -139.819878 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -13.888 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -183.197958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.197958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.197958 (E_RNA) where: Base-Base interactions energy: -54.643 where: short stacking energy: -51.282 Base-Backbone interact. energy: -1.590 local terms energy: -126.964086 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: 7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -756.889888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.889888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.889888 (E_RNA) where: Base-Base interactions energy: -507.368 where: short stacking energy: -223.550 Base-Backbone interact. energy: 0.094 local terms energy: -249.615804 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -71.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -669.613894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.613894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.613894 (E_RNA) where: Base-Base interactions energy: -451.064 where: short stacking energy: -199.003 Base-Backbone interact. energy: -0.287 local terms energy: -218.263347 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -54.912 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: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -552.025974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025974 (E_RNA) where: Base-Base interactions energy: -345.725 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.667 local terms energy: -205.634135 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -36.082 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -583.662595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.662595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662595 (E_RNA) where: Base-Base interactions energy: -381.944 where: short stacking energy: -166.992 Base-Backbone interact. energy: -1.723 local terms energy: -199.994971 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -55.191 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: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -507.672689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.672689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.672689 (E_RNA) where: Base-Base interactions energy: -315.748 where: short stacking energy: -133.138 Base-Backbone interact. energy: -1.783 local terms energy: -190.142139 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -32.235 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -455.675169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.675169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.675169 (E_RNA) where: Base-Base interactions energy: -265.248 where: short stacking energy: -128.017 Base-Backbone interact. energy: 2.231 local terms energy: -192.657811 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -428.114687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.114687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.114687 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -128.434 Base-Backbone interact. energy: -1.321 local terms energy: -168.263446 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -34.128 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: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -234.731768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.731768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.731768 (E_RNA) where: Base-Base interactions energy: -89.884 where: short stacking energy: -63.449 Base-Backbone interact. energy: 0.984 local terms energy: -145.831334 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -0.933 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: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -206.053611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.053611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.053611 (E_RNA) where: Base-Base interactions energy: -69.472 where: short stacking energy: -61.594 Base-Backbone interact. energy: -1.715 local terms energy: -134.867386 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: 6.519 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: 293 Temperature: 1.350000 Total energy: -192.100046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.100046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.100046 (E_RNA) where: Base-Base interactions energy: -67.656 where: short stacking energy: -57.704 Base-Backbone interact. energy: -1.158 local terms energy: -123.285749 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -735.815832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.815832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.815832 (E_RNA) where: Base-Base interactions energy: -498.421 where: short stacking energy: -210.392 Base-Backbone interact. energy: 0.800 local terms energy: -238.195335 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -648.412558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.412558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.412558 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -194.065 Base-Backbone interact. energy: 0.011 local terms energy: -222.728291 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -588.963204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.963204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963204 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.359 local terms energy: -217.557862 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -542.184432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.184432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184432 (E_RNA) where: Base-Base interactions energy: -343.344 where: short stacking energy: -153.255 Base-Backbone interact. energy: 1.154 local terms energy: -199.993650 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -481.385919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.385919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.385919 (E_RNA) where: Base-Base interactions energy: -278.792 where: short stacking energy: -120.085 Base-Backbone interact. energy: -1.771 local terms energy: -200.822964 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -33.606 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: 294 Temperature: 1.150000 Total energy: -469.604497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.604497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.604497 (E_RNA) where: Base-Base interactions energy: -285.300 where: short stacking energy: -132.119 Base-Backbone interact. energy: -1.198 local terms energy: -183.106518 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -27.709 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -431.519343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.519343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.519343 (E_RNA) where: Base-Base interactions energy: -268.383 where: short stacking energy: -107.435 Base-Backbone interact. energy: 1.066 local terms energy: -164.202380 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -28.634 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -234.091780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.091780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.091780 (E_RNA) where: Base-Base interactions energy: -100.436 where: short stacking energy: -65.698 Base-Backbone interact. energy: 0.117 local terms energy: -133.772457 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -4.325 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: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -207.270360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.270360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.270360 (E_RNA) where: Base-Base interactions energy: -85.771 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.124 local terms energy: -121.375433 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: 7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -195.941422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.941422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.941422 (E_RNA) where: Base-Base interactions energy: -66.256 where: short stacking energy: -46.262 Base-Backbone interact. energy: -1.655 local terms energy: -128.031009 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: 6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -740.537341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.537341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.537341 (E_RNA) where: Base-Base interactions energy: -498.948 where: short stacking energy: -223.537 Base-Backbone interact. energy: 2.886 local terms energy: -244.475175 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -70.312 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: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -629.448150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.448150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.448150 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -191.872 Base-Backbone interact. energy: -1.422 local terms energy: -201.385969 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -44.990 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: 295 Temperature: 1.000000 Total energy: -653.727250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.727250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.727250 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -194.668 Base-Backbone interact. energy: 1.144 local terms energy: -221.465686 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -54.447 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -557.452784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.452784 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.650 local terms energy: -194.512841 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -38.135 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -480.527923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.527923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.527923 (E_RNA) where: Base-Base interactions energy: -294.694 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.688 local terms energy: -185.146756 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -481.948186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.948186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.948186 (E_RNA) where: Base-Base interactions energy: -283.091 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.561 local terms energy: -198.296159 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -454.345080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.345080 (E_RNA) where: Base-Base interactions energy: -277.266 where: short stacking energy: -119.496 Base-Backbone interact. energy: -1.031 local terms energy: -176.048951 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -30.739 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -237.345126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.345126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.345126 (E_RNA) where: Base-Base interactions energy: -103.668 where: short stacking energy: -61.691 Base-Backbone interact. energy: 3.342 local terms energy: -137.019268 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -266.358471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.358471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.358471 (E_RNA) where: Base-Base interactions energy: -130.656 where: short stacking energy: -75.711 Base-Backbone interact. energy: 1.403 local terms energy: -137.104970 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -15.602 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -202.343467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.343467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.343467 (E_RNA) where: Base-Base interactions energy: -72.407 where: short stacking energy: -67.489 Base-Backbone interact. energy: -0.241 local terms energy: -129.695979 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -18.842 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -728.930308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.930308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.930308 (E_RNA) where: Base-Base interactions energy: -467.915 where: short stacking energy: -203.758 Base-Backbone interact. energy: -0.893 local terms energy: -260.122168 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -66.075 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -657.103094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.103094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.103094 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -188.720 Base-Backbone interact. energy: -1.313 local terms energy: -230.373036 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -694.152391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.152391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.152391 (E_RNA) where: Base-Base interactions energy: -471.321 where: short stacking energy: -223.183 Base-Backbone interact. energy: -1.436 local terms energy: -221.395474 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -71.597 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -607.132396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132396 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.492 local terms energy: -209.268944 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -519.419276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.419276 (E_RNA) where: Base-Base interactions energy: -326.791 where: short stacking energy: -155.746 Base-Backbone interact. energy: -1.593 local terms energy: -191.035262 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -35.274 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: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -442.604337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.604337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.604337 (E_RNA) where: Base-Base interactions energy: -280.698 where: short stacking energy: -126.858 Base-Backbone interact. energy: -1.280 local terms energy: -160.625884 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -428.113865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.113865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.113865 (E_RNA) where: Base-Base interactions energy: -241.874 where: short stacking energy: -118.947 Base-Backbone interact. energy: -1.129 local terms energy: -185.110662 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -26.930 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: 296 Temperature: 1.250000 Total energy: -214.798580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.798580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.798580 (E_RNA) where: Base-Base interactions energy: -89.486 where: short stacking energy: -55.618 Base-Backbone interact. energy: -0.846 local terms energy: -124.465971 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -27.665 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: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -212.832654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.832654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.832654 (E_RNA) where: Base-Base interactions energy: -75.791 where: short stacking energy: -61.548 Base-Backbone interact. energy: -0.646 local terms energy: -136.396302 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -2.757 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: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -244.256428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.256428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.256428 (E_RNA) where: Base-Base interactions energy: -99.289 where: short stacking energy: -67.601 Base-Backbone interact. energy: -2.557 local terms energy: -142.410852 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -744.002105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.002105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.002105 (E_RNA) where: Base-Base interactions energy: -485.071 where: short stacking energy: -220.620 Base-Backbone interact. energy: -1.115 local terms energy: -257.815584 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -681.619546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.619546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.619546 (E_RNA) where: Base-Base interactions energy: -446.721 where: short stacking energy: -204.335 Base-Backbone interact. energy: -0.880 local terms energy: -234.019045 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -65.875 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: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -635.620207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.620207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.620207 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -179.567 Base-Backbone interact. energy: 0.770 local terms energy: -231.288509 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -57.438 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -597.239319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.239319 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -166.159 Base-Backbone interact. energy: 2.414 local terms energy: -196.424226 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -39.754 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: 297 Temperature: 1.100000 Total energy: -467.606321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.606321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.606321 (E_RNA) where: Base-Base interactions energy: -286.048 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.530 local terms energy: -181.027879 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -36.442 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: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -444.360112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.360112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.360112 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.374 local terms energy: -190.075783 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -422.348939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.348939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.348939 (E_RNA) where: Base-Base interactions energy: -252.568 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.573 local terms energy: -169.208527 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -23.315 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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -208.050520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.050520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.050520 (E_RNA) where: Base-Base interactions energy: -80.338 where: short stacking energy: -47.013 Base-Backbone interact. energy: -1.884 local terms energy: -125.829063 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: 3.530 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -208.484137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.484137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.484137 (E_RNA) where: Base-Base interactions energy: -72.903 where: short stacking energy: -59.408 Base-Backbone interact. energy: -1.599 local terms energy: -133.981627 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: 3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -205.528840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.528840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.528840 (E_RNA) where: Base-Base interactions energy: -82.429 where: short stacking energy: -52.659 Base-Backbone interact. energy: -0.051 local terms energy: -123.048473 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: 3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -736.395607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.395607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.395607 (E_RNA) where: Base-Base interactions energy: -479.281 where: short stacking energy: -218.346 Base-Backbone interact. energy: -1.633 local terms energy: -255.482089 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -68.814 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -698.024140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.024140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.024140 (E_RNA) where: Base-Base interactions energy: -452.511 where: short stacking energy: -193.503 Base-Backbone interact. energy: -0.248 local terms energy: -245.264229 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -63.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -572.787016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787016 (E_RNA) where: Base-Base interactions energy: -367.237 where: short stacking energy: -163.131 Base-Backbone interact. energy: -1.607 local terms energy: -203.942664 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -566.810506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.810506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810506 (E_RNA) where: Base-Base interactions energy: -360.911 where: short stacking energy: -171.815 Base-Backbone interact. energy: -2.557 local terms energy: -203.342313 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -49.483 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -471.067889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.067889 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -147.995 Base-Backbone interact. energy: -1.053 local terms energy: -184.634920 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -438.398556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.398556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.398556 (E_RNA) where: Base-Base interactions energy: -248.380 where: short stacking energy: -131.050 Base-Backbone interact. energy: 0.640 local terms energy: -190.657766 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -30.477 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -444.712817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.712817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.712817 (E_RNA) where: Base-Base interactions energy: -277.714 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.150 local terms energy: -166.849527 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -26.530 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -204.460750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.460750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.460750 (E_RNA) where: Base-Base interactions energy: -77.006 where: short stacking energy: -47.139 Base-Backbone interact. energy: -0.636 local terms energy: -126.818836 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: 5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -206.792236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.792236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.792236 (E_RNA) where: Base-Base interactions energy: -77.105 where: short stacking energy: -66.713 Base-Backbone interact. energy: 2.386 local terms energy: -132.073450 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -189.175016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.175016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.175016 (E_RNA) where: Base-Base interactions energy: -62.285 where: short stacking energy: -55.253 Base-Backbone interact. energy: 0.892 local terms energy: -127.782558 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: 6.076 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: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -731.552250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.552250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.552250 (E_RNA) where: Base-Base interactions energy: -490.180 where: short stacking energy: -217.991 Base-Backbone interact. energy: -1.642 local terms energy: -239.730792 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -70.908 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -701.599477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.599477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.599477 (E_RNA) where: Base-Base interactions energy: -469.541 where: short stacking energy: -209.310 Base-Backbone interact. energy: -1.187 local terms energy: -230.871025 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -60.041 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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -593.089040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089040 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.689 local terms energy: -206.695220 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -560.923339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923339 (E_RNA) where: Base-Base interactions energy: -355.969 where: short stacking energy: -157.948 Base-Backbone interact. energy: -2.067 local terms energy: -202.887424 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -43.576 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -464.246475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.246475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.246475 (E_RNA) where: Base-Base interactions energy: -289.104 where: short stacking energy: -137.621 Base-Backbone interact. energy: 0.001 local terms energy: -175.143178 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -33.761 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: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -439.151102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.151102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.151102 (E_RNA) where: Base-Base interactions energy: -258.877 where: short stacking energy: -126.230 Base-Backbone interact. energy: -0.668 local terms energy: -179.606715 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -24.491 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: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -406.551013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.551013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.551013 (E_RNA) where: Base-Base interactions energy: -240.479 where: short stacking energy: -101.520 Base-Backbone interact. energy: 2.955 local terms energy: -169.027093 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -18.566 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: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -247.506783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.506783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.506783 (E_RNA) where: Base-Base interactions energy: -104.846 where: short stacking energy: -62.852 Base-Backbone interact. energy: 1.606 local terms energy: -144.267393 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: 3.584 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: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -204.996265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.996265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.996265 (E_RNA) where: Base-Base interactions energy: -69.447 where: short stacking energy: -52.393 Base-Backbone interact. energy: -0.656 local terms energy: -134.893621 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -14.834 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -202.096807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.096807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.096807 (E_RNA) where: Base-Base interactions energy: -77.479 where: short stacking energy: -50.369 Base-Backbone interact. energy: -2.543 local terms energy: -122.075000 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: 2.714 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -713.671204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.671204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.671204 (E_RNA) where: Base-Base interactions energy: -488.776 where: short stacking energy: -212.947 Base-Backbone interact. energy: 1.787 local terms energy: -226.682382 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -70.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -706.794451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.794451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.794451 (E_RNA) where: Base-Base interactions energy: -459.977 where: short stacking energy: -201.982 Base-Backbone interact. energy: -2.196 local terms energy: -244.621665 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -67.105 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -625.582153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.582153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.582153 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -177.694 Base-Backbone interact. energy: -0.501 local terms energy: -210.562957 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -22.525 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -504.832617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.832617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.832617 (E_RNA) where: Base-Base interactions energy: -314.352 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.209 local terms energy: -190.271873 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -36.981 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -497.306947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.306947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306947 (E_RNA) where: Base-Base interactions energy: -305.520 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.461 local terms energy: -191.326143 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -417.789595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.789595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.789595 (E_RNA) where: Base-Base interactions energy: -244.750 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.005 local terms energy: -173.034603 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -23.420 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -345.821901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.821901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.821901 (E_RNA) where: Base-Base interactions energy: -190.457 where: short stacking energy: -98.379 Base-Backbone interact. energy: 0.653 local terms energy: -156.018196 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -14.541 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: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -220.224133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.224133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.224133 (E_RNA) where: Base-Base interactions energy: -87.996 where: short stacking energy: -58.987 Base-Backbone interact. energy: 0.866 local terms energy: -133.093540 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -3.052 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -209.070715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.070715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.070715 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -51.599 Base-Backbone interact. energy: 0.283 local terms energy: -143.600366 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: 12.855 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -199.312199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.312199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.312199 (E_RNA) where: Base-Base interactions energy: -75.294 where: short stacking energy: -42.990 Base-Backbone interact. energy: -0.183 local terms energy: -123.834907 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -705.405401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.405401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.405401 (E_RNA) where: Base-Base interactions energy: -459.020 where: short stacking energy: -194.135 Base-Backbone interact. energy: -0.332 local terms energy: -246.053162 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -72.163 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -715.273701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.273701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.273701 (E_RNA) where: Base-Base interactions energy: -478.279 where: short stacking energy: -207.214 Base-Backbone interact. energy: -1.547 local terms energy: -235.446994 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -37.505 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -625.041462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.041462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.041462 (E_RNA) where: Base-Base interactions energy: -404.546 where: short stacking energy: -159.742 Base-Backbone interact. energy: 0.316 local terms energy: -220.810871 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -36.450 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -513.548714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.548714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548714 (E_RNA) where: Base-Base interactions energy: -302.198 where: short stacking energy: -142.818 Base-Backbone interact. energy: -1.818 local terms energy: -209.533167 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -40.064 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -482.255857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.255857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.255857 (E_RNA) where: Base-Base interactions energy: -283.065 where: short stacking energy: -145.849 Base-Backbone interact. energy: -1.466 local terms energy: -197.724895 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -40.823 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -437.730753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.730753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.730753 (E_RNA) where: Base-Base interactions energy: -260.363 where: short stacking energy: -111.816 Base-Backbone interact. energy: -1.360 local terms energy: -176.007897 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -352.708723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.708723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.708723 (E_RNA) where: Base-Base interactions energy: -203.436 where: short stacking energy: -91.854 Base-Backbone interact. energy: -1.186 local terms energy: -148.086586 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -17.881 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -216.676745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.676745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.676745 (E_RNA) where: Base-Base interactions energy: -76.834 where: short stacking energy: -59.789 Base-Backbone interact. energy: 1.756 local terms energy: -141.599235 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -12.823 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -211.399864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.399864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.399864 (E_RNA) where: Base-Base interactions energy: -83.413 where: short stacking energy: -65.644 Base-Backbone interact. energy: 2.784 local terms energy: -130.769980 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: 3.126 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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -189.151973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.151973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.151973 (E_RNA) where: Base-Base interactions energy: -61.890 where: short stacking energy: -48.341 Base-Backbone interact. energy: 0.762 local terms energy: -128.024143 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: 3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -733.902717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.902717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.902717 (E_RNA) where: Base-Base interactions energy: -478.409 where: short stacking energy: -205.856 Base-Backbone interact. energy: -0.919 local terms energy: -254.575205 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -72.560 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -708.120600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.120600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.120600 (E_RNA) where: Base-Base interactions energy: -476.215 where: short stacking energy: -195.840 Base-Backbone interact. energy: 0.745 local terms energy: -232.649776 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -68.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -646.594905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.594905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.594905 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -171.458 Base-Backbone interact. energy: -1.225 local terms energy: -221.895025 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -541.583133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.583133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583133 (E_RNA) where: Base-Base interactions energy: -344.231 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.053 local terms energy: -197.299821 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -41.325 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -500.546580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.546580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546580 (E_RNA) where: Base-Base interactions energy: -307.163 where: short stacking energy: -147.007 Base-Backbone interact. energy: -2.473 local terms energy: -190.910540 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -35.825 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -467.772746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.772746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.772746 (E_RNA) where: Base-Base interactions energy: -267.740 where: short stacking energy: -134.172 Base-Backbone interact. energy: -1.196 local terms energy: -198.836213 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -37.083 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -377.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.928402 (E_RNA) where: Base-Base interactions energy: -216.569 where: short stacking energy: -110.548 Base-Backbone interact. energy: -0.454 local terms energy: -160.905608 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -13.125 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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -216.325579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.325579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.325579 (E_RNA) where: Base-Base interactions energy: -67.856 where: short stacking energy: -56.585 Base-Backbone interact. energy: -0.708 local terms energy: -147.761220 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -3.675 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -198.623984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.623984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.623984 (E_RNA) where: Base-Base interactions energy: -69.665 where: short stacking energy: -56.469 Base-Backbone interact. energy: 0.742 local terms energy: -129.701647 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -17.432 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: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -203.067699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.067699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.067699 (E_RNA) where: Base-Base interactions energy: -71.273 where: short stacking energy: -55.192 Base-Backbone interact. energy: 0.901 local terms energy: -132.695445 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -733.246576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.246576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.246576 (E_RNA) where: Base-Base interactions energy: -490.567 where: short stacking energy: -217.116 Base-Backbone interact. energy: -0.499 local terms energy: -242.180220 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -70.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -705.088674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.088674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.088674 (E_RNA) where: Base-Base interactions energy: -469.750 where: short stacking energy: -196.456 Base-Backbone interact. energy: -2.138 local terms energy: -233.200582 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -64.196 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -654.547182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.547182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.547182 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -193.705 Base-Backbone interact. energy: 0.622 local terms energy: -222.030108 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -28.467 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -553.262437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.262437 (E_RNA) where: Base-Base interactions energy: -335.535 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.077 local terms energy: -217.650482 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -50.409 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: 303 Temperature: 1.100000 Total energy: -471.266355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.266355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.266355 (E_RNA) where: Base-Base interactions energy: -281.140 where: short stacking energy: -141.571 Base-Backbone interact. energy: -3.365 local terms energy: -186.762202 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -28.653 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: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -498.571014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.571014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.571014 (E_RNA) where: Base-Base interactions energy: -293.435 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.827 local terms energy: -204.308629 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -387.085572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.085572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.085572 (E_RNA) where: Base-Base interactions energy: -218.101 where: short stacking energy: -104.697 Base-Backbone interact. energy: -0.753 local terms energy: -168.231410 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -27.247 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -207.487473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.487473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.487473 (E_RNA) where: Base-Base interactions energy: -71.467 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.388 local terms energy: -135.631777 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -14.651 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -234.375791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.375791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.375791 (E_RNA) where: Base-Base interactions energy: -101.488 where: short stacking energy: -58.343 Base-Backbone interact. energy: 3.336 local terms energy: -136.223216 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -4.602 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: 303 Temperature: 1.350000 Total energy: -187.412916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.412916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.412916 (E_RNA) where: Base-Base interactions energy: -50.862 where: short stacking energy: -45.102 Base-Backbone interact. energy: -0.663 local terms energy: -135.887473 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -18.735 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -730.395086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.395086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.395086 (E_RNA) where: Base-Base interactions energy: -501.222 where: short stacking energy: -217.809 Base-Backbone interact. energy: -0.827 local terms energy: -228.346356 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -66.441 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -740.299863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.299863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.299863 (E_RNA) where: Base-Base interactions energy: -489.129 where: short stacking energy: -208.700 Base-Backbone interact. energy: -1.806 local terms energy: -249.365217 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -73.563 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: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -631.220005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.220005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.220005 (E_RNA) where: Base-Base interactions energy: -409.414 where: short stacking energy: -174.037 Base-Backbone interact. energy: -1.116 local terms energy: -220.689769 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -55.945 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -572.402748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.402748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402748 (E_RNA) where: Base-Base interactions energy: -345.264 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.974 local terms energy: -226.164092 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -55.699 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -485.843302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.843302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.843302 (E_RNA) where: Base-Base interactions energy: -311.268 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.065 local terms energy: -174.511024 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -43.222 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -449.431416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.431416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.431416 (E_RNA) where: Base-Base interactions energy: -285.081 where: short stacking energy: -120.664 Base-Backbone interact. energy: 1.556 local terms energy: -165.906165 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -392.251023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.251023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.251023 (E_RNA) where: Base-Base interactions energy: -223.851 where: short stacking energy: -111.700 Base-Backbone interact. energy: -1.127 local terms energy: -167.273520 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -255.182946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.182946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.182946 (E_RNA) where: Base-Base interactions energy: -114.772 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.010 local terms energy: -140.401349 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -226.949878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.949878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.949878 (E_RNA) where: Base-Base interactions energy: -103.450 where: short stacking energy: -72.795 Base-Backbone interact. energy: 1.329 local terms energy: -124.829303 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: 9.287 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -185.862718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.862718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.862718 (E_RNA) where: Base-Base interactions energy: -77.117 where: short stacking energy: -41.619 Base-Backbone interact. energy: 0.130 local terms energy: -108.875244 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -1.018 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -738.939707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.939707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.939707 (E_RNA) where: Base-Base interactions energy: -497.491 where: short stacking energy: -203.224 Base-Backbone interact. energy: 1.540 local terms energy: -242.988710 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -62.221 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -748.701100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.701100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.701100 (E_RNA) where: Base-Base interactions energy: -497.542 where: short stacking energy: -213.010 Base-Backbone interact. energy: -0.774 local terms energy: -250.384737 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -73.371 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: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -630.470959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.470959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.470959 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -184.025 Base-Backbone interact. energy: -0.118 local terms energy: -205.567302 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -53.055 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -534.048461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.048461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.048461 (E_RNA) where: Base-Base interactions energy: -327.349 where: short stacking energy: -153.140 Base-Backbone interact. energy: -1.617 local terms energy: -205.082988 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -40.235 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: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -498.640027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.640027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.640027 (E_RNA) where: Base-Base interactions energy: -309.640 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.242 local terms energy: -188.758166 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -420.237843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.237843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.237843 (E_RNA) where: Base-Base interactions energy: -248.644 where: short stacking energy: -117.734 Base-Backbone interact. energy: 0.665 local terms energy: -172.259273 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -21.329 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -413.033139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.033139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.033139 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -95.495 Base-Backbone interact. energy: -1.525 local terms energy: -163.165719 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -208.482867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.482867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.482867 (E_RNA) where: Base-Base interactions energy: -58.035 where: short stacking energy: -53.990 Base-Backbone interact. energy: 3.071 local terms energy: -153.518553 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: 2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -208.063105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.063105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.063105 (E_RNA) where: Base-Base interactions energy: -71.621 where: short stacking energy: -65.274 Base-Backbone interact. energy: 0.253 local terms energy: -136.695703 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -184.985533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.985533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.985533 (E_RNA) where: Base-Base interactions energy: -52.362 where: short stacking energy: -49.258 Base-Backbone interact. energy: -0.481 local terms energy: -132.143073 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: 4.529 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -770.059079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.059079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.059079 (E_RNA) where: Base-Base interactions energy: -510.312 where: short stacking energy: -224.594 Base-Backbone interact. energy: -0.407 local terms energy: -259.340252 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -74.989 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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -708.218125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.218125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.218125 (E_RNA) where: Base-Base interactions energy: -463.733 where: short stacking energy: -187.185 Base-Backbone interact. energy: -1.349 local terms energy: -243.136060 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -66.072 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -561.244479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244479 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.925 local terms energy: -206.083272 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -32.784 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -595.538547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.538547 (E_RNA) where: Base-Base interactions energy: -401.798 where: short stacking energy: -165.262 Base-Backbone interact. energy: 0.263 local terms energy: -194.003490 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -44.887 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -499.056464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.056464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.056464 (E_RNA) where: Base-Base interactions energy: -289.855 where: short stacking energy: -131.539 Base-Backbone interact. energy: -1.835 local terms energy: -207.366475 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -42.425 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -419.889278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.889278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.889278 (E_RNA) where: Base-Base interactions energy: -254.437 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.929 local terms energy: -164.523557 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -452.629666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.629666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.629666 (E_RNA) where: Base-Base interactions energy: -282.227 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.193 local terms energy: -170.210302 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -16.301 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -225.622015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.622015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.622015 (E_RNA) where: Base-Base interactions energy: -87.863 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.937 local terms energy: -136.822265 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -211.321915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.321915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.321915 (E_RNA) where: Base-Base interactions energy: -89.995 where: short stacking energy: -68.492 Base-Backbone interact. energy: 1.451 local terms energy: -122.778217 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: 11.656 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -225.858503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.858503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.858503 (E_RNA) where: Base-Base interactions energy: -115.563 where: short stacking energy: -39.030 Base-Backbone interact. energy: 0.394 local terms energy: -110.689960 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: 14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -745.380243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.380243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.380243 (E_RNA) where: Base-Base interactions energy: -495.416 where: short stacking energy: -217.835 Base-Backbone interact. energy: -1.240 local terms energy: -248.724472 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -35.527 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -718.018905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.018905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.018905 (E_RNA) where: Base-Base interactions energy: -482.796 where: short stacking energy: -208.316 Base-Backbone interact. energy: -1.571 local terms energy: -233.651402 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -66.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -580.304663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.304663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304663 (E_RNA) where: Base-Base interactions energy: -372.187 where: short stacking energy: -183.884 Base-Backbone interact. energy: -1.212 local terms energy: -206.905487 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -48.850 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -609.115763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.115763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115763 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.374 local terms energy: -204.882846 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -31.827 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -503.718271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.718271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.718271 (E_RNA) where: Base-Base interactions energy: -301.806 where: short stacking energy: -147.751 Base-Backbone interact. energy: -1.606 local terms energy: -200.306863 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -39.711 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -509.727846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.727846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.727846 (E_RNA) where: Base-Base interactions energy: -336.936 where: short stacking energy: -146.306 Base-Backbone interact. energy: -0.056 local terms energy: -172.735239 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -42.030 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -413.001604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.001604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.001604 (E_RNA) where: Base-Base interactions energy: -232.609 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.539 local terms energy: -179.854004 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -34.735 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -230.250709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.250709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.250709 (E_RNA) where: Base-Base interactions energy: -107.729 where: short stacking energy: -68.746 Base-Backbone interact. energy: -2.947 local terms energy: -119.574879 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: 4.450 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -205.243159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.243159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.243159 (E_RNA) where: Base-Base interactions energy: -72.925 where: short stacking energy: -57.245 Base-Backbone interact. energy: -0.349 local terms energy: -131.968902 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: 7.083 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -221.926854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.926854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.926854 (E_RNA) where: Base-Base interactions energy: -87.392 where: short stacking energy: -36.197 Base-Backbone interact. energy: 0.779 local terms energy: -135.313778 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -1.009 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -743.572811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.572811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.572811 (E_RNA) where: Base-Base interactions energy: -500.208 where: short stacking energy: -216.215 Base-Backbone interact. energy: -1.686 local terms energy: -241.679256 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -747.446678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.446678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.446678 (E_RNA) where: Base-Base interactions energy: -496.045 where: short stacking energy: -220.004 Base-Backbone interact. energy: 2.210 local terms energy: -253.611759 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -75.621 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -619.549266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.549266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.549266 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -166.379 Base-Backbone interact. energy: -1.359 local terms energy: -217.038942 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -46.666 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -575.098811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098811 (E_RNA) where: Base-Base interactions energy: -359.434 where: short stacking energy: -176.145 Base-Backbone interact. energy: -0.420 local terms energy: -215.245692 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -45.682 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -497.942885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.942885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942885 (E_RNA) where: Base-Base interactions energy: -297.968 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.822 local terms energy: -199.152943 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -39.122 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: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -485.595807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.595807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595807 (E_RNA) where: Base-Base interactions energy: -300.114 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.876 local terms energy: -184.605803 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -35.216 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: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -382.898805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.898805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.898805 (E_RNA) where: Base-Base interactions energy: -218.497 where: short stacking energy: -109.817 Base-Backbone interact. energy: -0.624 local terms energy: -163.778012 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -27.135 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -238.950410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.950410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.950410 (E_RNA) where: Base-Base interactions energy: -105.184 where: short stacking energy: -61.583 Base-Backbone interact. energy: 1.356 local terms energy: -135.121915 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -202.580286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.580286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.580286 (E_RNA) where: Base-Base interactions energy: -55.706 where: short stacking energy: -52.205 Base-Backbone interact. energy: 0.188 local terms energy: -147.062091 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: 4.274 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -189.791603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.791603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.791603 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -49.033 Base-Backbone interact. energy: 0.187 local terms energy: -116.559532 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: 9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -728.265733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.265733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.265733 (E_RNA) where: Base-Base interactions energy: -488.188 where: short stacking energy: -204.128 Base-Backbone interact. energy: -0.364 local terms energy: -239.713749 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -68.159 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: 309 Temperature: 0.950000 Total energy: -737.125419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.125419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.125419 (E_RNA) where: Base-Base interactions energy: -496.714 where: short stacking energy: -214.636 Base-Backbone interact. energy: 0.876 local terms energy: -241.287908 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -77.262 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -638.778837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.778837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.778837 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -188.386 Base-Backbone interact. energy: -0.355 local terms energy: -208.766300 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -54.388 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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -594.271080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271080 (E_RNA) where: Base-Base interactions energy: -385.355 where: short stacking energy: -189.357 Base-Backbone interact. energy: -1.160 local terms energy: -207.755325 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -61.005 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -487.880736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.880736 (E_RNA) where: Base-Base interactions energy: -280.946 where: short stacking energy: -143.183 Base-Backbone interact. energy: 1.199 local terms energy: -208.134613 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -34.785 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -469.296439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.296439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.296439 (E_RNA) where: Base-Base interactions energy: -282.781 where: short stacking energy: -128.245 Base-Backbone interact. energy: -1.131 local terms energy: -185.384144 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -36.923 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -390.487023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.487023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.487023 (E_RNA) where: Base-Base interactions energy: -231.459 where: short stacking energy: -112.279 Base-Backbone interact. energy: 1.313 local terms energy: -160.341506 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -233.949142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.949142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.949142 (E_RNA) where: Base-Base interactions energy: -90.752 where: short stacking energy: -57.901 Base-Backbone interact. energy: 0.004 local terms energy: -143.200297 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -3.955 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -210.572461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.572461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.572461 (E_RNA) where: Base-Base interactions energy: -76.976 where: short stacking energy: -62.522 Base-Backbone interact. energy: -4.712 local terms energy: -128.884295 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: 1.270 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -186.020004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.020004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.020004 (E_RNA) where: Base-Base interactions energy: -66.417 where: short stacking energy: -60.157 Base-Backbone interact. energy: 0.135 local terms energy: -119.738139 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.488 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: 310 Temperature: 0.900000 Total energy: -755.519298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.519298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.519298 (E_RNA) where: Base-Base interactions energy: -501.543 where: short stacking energy: -213.122 Base-Backbone interact. energy: -0.136 local terms energy: -253.841114 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -75.603 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -720.747110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.747110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.747110 (E_RNA) where: Base-Base interactions energy: -496.802 where: short stacking energy: -212.373 Base-Backbone interact. energy: -2.566 local terms energy: -221.379176 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -63.130 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -646.306269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.306269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.306269 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.757 local terms energy: -222.923254 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -578.323040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323040 (E_RNA) where: Base-Base interactions energy: -368.348 where: short stacking energy: -166.011 Base-Backbone interact. energy: 0.332 local terms energy: -210.306761 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -500.837017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.837017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.837017 (E_RNA) where: Base-Base interactions energy: -306.969 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.386 local terms energy: -193.481295 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -34.825 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: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -453.448346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.448346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.448346 (E_RNA) where: Base-Base interactions energy: -284.094 where: short stacking energy: -125.505 Base-Backbone interact. energy: 0.899 local terms energy: -170.253257 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -23.883 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -395.492961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.492961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492961 (E_RNA) where: Base-Base interactions energy: -222.575 where: short stacking energy: -108.258 Base-Backbone interact. energy: -0.820 local terms energy: -172.097612 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -18.952 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -234.239241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.239241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.239241 (E_RNA) where: Base-Base interactions energy: -94.240 where: short stacking energy: -86.395 Base-Backbone interact. energy: 1.309 local terms energy: -141.308649 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -11.166 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: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -205.987962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.987962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.987962 (E_RNA) where: Base-Base interactions energy: -76.661 where: short stacking energy: -60.005 Base-Backbone interact. energy: -1.277 local terms energy: -128.050366 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -206.559574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.559574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.559574 (E_RNA) where: Base-Base interactions energy: -70.729 where: short stacking energy: -52.667 Base-Backbone interact. energy: 0.439 local terms energy: -136.270413 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -750.413061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.413061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.413061 (E_RNA) where: Base-Base interactions energy: -502.718 where: short stacking energy: -222.704 Base-Backbone interact. energy: -0.166 local terms energy: -247.528837 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -713.148976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.148976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.148976 (E_RNA) where: Base-Base interactions energy: -487.205 where: short stacking energy: -206.587 Base-Backbone interact. energy: -0.714 local terms energy: -225.230287 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -66.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -654.563805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.563805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.563805 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -187.380 Base-Backbone interact. energy: -1.208 local terms energy: -225.699350 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -57.233 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -560.017991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.017991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.017991 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -162.543 Base-Backbone interact. energy: -1.040 local terms energy: -205.008021 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -43.802 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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -534.685880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.685880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685880 (E_RNA) where: Base-Base interactions energy: -328.449 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.607 local terms energy: -205.630602 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -46.363 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -436.269658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.269658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.269658 (E_RNA) where: Base-Base interactions energy: -253.696 where: short stacking energy: -118.874 Base-Backbone interact. energy: -0.774 local terms energy: -181.799390 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -25.927 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -427.420454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.420454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.420454 (E_RNA) where: Base-Base interactions energy: -271.692 where: short stacking energy: -136.073 Base-Backbone interact. energy: 2.012 local terms energy: -157.741091 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -240.089285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.089285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.089285 (E_RNA) where: Base-Base interactions energy: -102.888 where: short stacking energy: -89.002 Base-Backbone interact. energy: -0.307 local terms energy: -136.894300 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -17.132 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: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -206.307339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.307339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.307339 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -69.195 Base-Backbone interact. energy: 4.715 local terms energy: -139.308576 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -207.297057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.297057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.297057 (E_RNA) where: Base-Base interactions energy: -87.199 where: short stacking energy: -75.285 Base-Backbone interact. energy: -0.748 local terms energy: -119.349892 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -1.438 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: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -755.097465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.097465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.097465 (E_RNA) where: Base-Base interactions energy: -499.000 where: short stacking energy: -222.719 Base-Backbone interact. energy: 0.023 local terms energy: -256.121354 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -75.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -691.011617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.011617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.011617 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -179.853 Base-Backbone interact. energy: -1.101 local terms energy: -241.668001 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -585.963829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.963829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963829 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -152.240 Base-Backbone interact. energy: -1.564 local terms energy: -211.005321 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -47.850 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -617.546625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.546625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.546625 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -163.908 Base-Backbone interact. energy: 2.691 local terms energy: -203.255341 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -540.388410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.388410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.388410 (E_RNA) where: Base-Base interactions energy: -336.608 where: short stacking energy: -152.056 Base-Backbone interact. energy: -1.815 local terms energy: -201.965227 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -40.460 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -453.693405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.693405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.693405 (E_RNA) where: Base-Base interactions energy: -273.096 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.457 local terms energy: -180.140787 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -32.476 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -447.432901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.432901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.432901 (E_RNA) where: Base-Base interactions energy: -273.194 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.953 local terms energy: -173.286201 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -226.712848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.712848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.712848 (E_RNA) where: Base-Base interactions energy: -93.423 where: short stacking energy: -48.502 Base-Backbone interact. energy: -1.386 local terms energy: -131.903468 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: 6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -196.871750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.871750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.871750 (E_RNA) where: Base-Base interactions energy: -76.168 where: short stacking energy: -53.228 Base-Backbone interact. energy: -1.969 local terms energy: -118.734681 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: 11.324 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -195.572997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.572997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.572997 (E_RNA) where: Base-Base interactions energy: -60.548 where: short stacking energy: -41.153 Base-Backbone interact. energy: -0.495 local terms energy: -134.529713 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: 11.173 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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -753.884437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.884437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.884437 (E_RNA) where: Base-Base interactions energy: -516.160 where: short stacking energy: -228.167 Base-Backbone interact. energy: -0.943 local terms energy: -236.781403 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -76.340 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -747.539766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.539766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.539766 (E_RNA) where: Base-Base interactions energy: -494.607 where: short stacking energy: -217.165 Base-Backbone interact. energy: -1.036 local terms energy: -251.895918 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -68.533 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -584.215854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215854 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -157.886 Base-Backbone interact. energy: 0.406 local terms energy: -218.841493 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -53.376 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: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -584.147358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147358 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -151.050 Base-Backbone interact. energy: 0.654 local terms energy: -187.509511 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -35.893 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -494.075735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.075735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.075735 (E_RNA) where: Base-Base interactions energy: -294.437 where: short stacking energy: -131.034 Base-Backbone interact. energy: 0.717 local terms energy: -200.355676 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -43.387 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: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -456.234836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.234836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.234836 (E_RNA) where: Base-Base interactions energy: -291.619 where: short stacking energy: -139.323 Base-Backbone interact. energy: -1.460 local terms energy: -163.154891 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -421.295453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.295453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.295453 (E_RNA) where: Base-Base interactions energy: -259.542 where: short stacking energy: -130.565 Base-Backbone interact. energy: 0.735 local terms energy: -162.487824 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -27.665 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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -247.232585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.232585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.232585 (E_RNA) where: Base-Base interactions energy: -108.641 where: short stacking energy: -81.987 Base-Backbone interact. energy: 0.966 local terms energy: -139.557412 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -6.274 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: 313 Temperature: 1.300000 Total energy: -201.249264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.249264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.249264 (E_RNA) where: Base-Base interactions energy: -83.217 where: short stacking energy: -47.508 Base-Backbone interact. energy: -2.417 local terms energy: -115.615412 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: 7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -202.348641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.348641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.348641 (E_RNA) where: Base-Base interactions energy: -72.443 where: short stacking energy: -47.295 Base-Backbone interact. energy: -0.942 local terms energy: -128.963193 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: 5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -761.754617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.754617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.754617 (E_RNA) where: Base-Base interactions energy: -506.847 where: short stacking energy: -217.617 Base-Backbone interact. energy: 0.091 local terms energy: -254.998894 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -76.036 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: 314 Temperature: 0.950000 Total energy: -734.668597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.668597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.668597 (E_RNA) where: Base-Base interactions energy: -496.635 where: short stacking energy: -207.371 Base-Backbone interact. energy: -1.943 local terms energy: -236.089799 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -72.885 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -592.562454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.562454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.562454 (E_RNA) where: Base-Base interactions energy: -363.499 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.594 local terms energy: -228.469258 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -561.353684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.353684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.353684 (E_RNA) where: Base-Base interactions energy: -358.172 where: short stacking energy: -139.646 Base-Backbone interact. energy: 1.188 local terms energy: -204.370347 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -45.700 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -535.980688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.980688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980688 (E_RNA) where: Base-Base interactions energy: -333.207 where: short stacking energy: -162.324 Base-Backbone interact. energy: -1.759 local terms energy: -201.015098 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -25.162 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: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -463.480324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.480324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.480324 (E_RNA) where: Base-Base interactions energy: -292.211 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.961 local terms energy: -170.308385 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -25.292 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -469.163036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.163036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.163036 (E_RNA) where: Base-Base interactions energy: -299.037 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.655 local terms energy: -169.471369 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -33.018 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -221.919513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.919513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.919513 (E_RNA) where: Base-Base interactions energy: -82.001 where: short stacking energy: -66.477 Base-Backbone interact. energy: 3.523 local terms energy: -143.441089 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -4.052 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: 314 Temperature: 1.300000 Total energy: -225.795097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.795097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.795097 (E_RNA) where: Base-Base interactions energy: -85.320 where: short stacking energy: -54.168 Base-Backbone interact. energy: 0.544 local terms energy: -141.019227 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -183.248384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.248384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.248384 (E_RNA) where: Base-Base interactions energy: -67.202 where: short stacking energy: -49.367 Base-Backbone interact. energy: 0.080 local terms energy: -116.126306 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: 9.889 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -758.003192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.003192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.003192 (E_RNA) where: Base-Base interactions energy: -505.652 where: short stacking energy: -227.309 Base-Backbone interact. energy: -2.201 local terms energy: -250.149422 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -76.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -735.646654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.646654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.646654 (E_RNA) where: Base-Base interactions energy: -490.798 where: short stacking energy: -199.380 Base-Backbone interact. energy: -0.790 local terms energy: -244.058708 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -72.044 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -572.178986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.178986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.178986 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.379 local terms energy: -217.490906 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -555.810673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.810673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.810673 (E_RNA) where: Base-Base interactions energy: -367.444 where: short stacking energy: -137.578 Base-Backbone interact. energy: -1.244 local terms energy: -187.122194 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -529.580354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.580354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.580354 (E_RNA) where: Base-Base interactions energy: -342.532 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.772 local terms energy: -186.277173 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -48.198 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -475.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566651 (E_RNA) where: Base-Base interactions energy: -285.214 where: short stacking energy: -149.184 Base-Backbone interact. energy: -1.626 local terms energy: -188.726729 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -44.501 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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -454.730935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.730935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.730935 (E_RNA) where: Base-Base interactions energy: -284.603 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.825 local terms energy: -169.303027 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -202.108077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.108077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.108077 (E_RNA) where: Base-Base interactions energy: -71.236 where: short stacking energy: -62.958 Base-Backbone interact. energy: -2.449 local terms energy: -128.423315 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -2.014 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -207.390074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.390074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.390074 (E_RNA) where: Base-Base interactions energy: -87.233 where: short stacking energy: -65.691 Base-Backbone interact. energy: 1.660 local terms energy: -121.817305 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: 4.928 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -193.106289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.106289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.106289 (E_RNA) where: Base-Base interactions energy: -71.075 where: short stacking energy: -65.816 Base-Backbone interact. energy: 0.822 local terms energy: -122.852781 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -739.550540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.550540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.550540 (E_RNA) where: Base-Base interactions energy: -484.920 where: short stacking energy: -205.146 Base-Backbone interact. energy: -2.052 local terms energy: -252.578716 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -70.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -746.192722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.192722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.192722 (E_RNA) where: Base-Base interactions energy: -497.880 where: short stacking energy: -219.274 Base-Backbone interact. energy: -1.729 local terms energy: -246.582811 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -72.343 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: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -594.033137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.033137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.033137 (E_RNA) where: Base-Base interactions energy: -388.820 where: short stacking energy: -162.732 Base-Backbone interact. energy: -2.238 local terms energy: -202.974553 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -554.638566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.638566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638566 (E_RNA) where: Base-Base interactions energy: -356.721 where: short stacking energy: -145.944 Base-Backbone interact. energy: -1.055 local terms energy: -196.862240 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -39.194 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -482.637709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.637709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.637709 (E_RNA) where: Base-Base interactions energy: -301.848 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.866 local terms energy: -179.923084 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -29.112 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: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -477.767918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.767918 (E_RNA) where: Base-Base interactions energy: -286.620 where: short stacking energy: -130.697 Base-Backbone interact. energy: 1.469 local terms energy: -192.616464 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -475.166963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.166963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.166963 (E_RNA) where: Base-Base interactions energy: -289.714 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.637 local terms energy: -184.815169 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -34.218 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: 316 Temperature: 1.250000 Total energy: -211.514195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.514195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.514195 (E_RNA) where: Base-Base interactions energy: -76.458 where: short stacking energy: -58.629 Base-Backbone interact. energy: -1.708 local terms energy: -133.348069 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -7.105 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -219.000783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.000783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.000783 (E_RNA) where: Base-Base interactions energy: -89.126 where: short stacking energy: -76.954 Base-Backbone interact. energy: 2.531 local terms energy: -132.406701 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -4.204 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -192.133597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.133597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.133597 (E_RNA) where: Base-Base interactions energy: -53.807 where: short stacking energy: -45.526 Base-Backbone interact. energy: -2.405 local terms energy: -135.921387 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: 7.541 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -733.436296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.436296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.436296 (E_RNA) where: Base-Base interactions energy: -500.006 where: short stacking energy: -215.901 Base-Backbone interact. energy: -0.668 local terms energy: -232.762674 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -67.562 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -755.463795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.463795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.463795 (E_RNA) where: Base-Base interactions energy: -511.275 where: short stacking energy: -225.428 Base-Backbone interact. energy: -0.333 local terms energy: -243.855875 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -73.304 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: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -597.575731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.575731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.575731 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.927 local terms energy: -211.500734 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -532.350772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.350772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.350772 (E_RNA) where: Base-Base interactions energy: -337.506 where: short stacking energy: -161.680 Base-Backbone interact. energy: -1.189 local terms energy: -193.655268 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -496.911708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.911708 (E_RNA) where: Base-Base interactions energy: -309.534 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.847 local terms energy: -186.529981 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -48.260 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -448.407992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.407992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.407992 (E_RNA) where: Base-Base interactions energy: -267.062 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.547 local terms energy: -180.798526 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -463.345161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.345161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.345161 (E_RNA) where: Base-Base interactions energy: -295.714 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.308 local terms energy: -167.323013 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -40.181 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -217.665178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665178 (E_RNA) where: Base-Base interactions energy: -75.703 where: short stacking energy: -69.342 Base-Backbone interact. energy: -0.415 local terms energy: -141.547019 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -11.765 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: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -210.016769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.016769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.016769 (E_RNA) where: Base-Base interactions energy: -70.534 where: short stacking energy: -66.215 Base-Backbone interact. energy: -1.398 local terms energy: -138.085334 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -28.123 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -200.811706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.811706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.811706 (E_RNA) where: Base-Base interactions energy: -88.327 where: short stacking energy: -47.490 Base-Backbone interact. energy: 3.090 local terms energy: -115.575178 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -754.648104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.648104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.648104 (E_RNA) where: Base-Base interactions energy: -500.374 where: short stacking energy: -216.197 Base-Backbone interact. energy: -0.495 local terms energy: -253.779247 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -738.388847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.388847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.388847 (E_RNA) where: Base-Base interactions energy: -503.270 where: short stacking energy: -215.851 Base-Backbone interact. energy: 1.558 local terms energy: -236.676528 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -69.765 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: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -615.738327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.738327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.738327 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -166.217 Base-Backbone interact. energy: 2.535 local terms energy: -225.071098 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -525.362426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.362426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.362426 (E_RNA) where: Base-Base interactions energy: -328.858 where: short stacking energy: -148.498 Base-Backbone interact. energy: -1.165 local terms energy: -195.338734 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -40.828 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -485.390718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.390718 (E_RNA) where: Base-Base interactions energy: -296.681 where: short stacking energy: -145.170 Base-Backbone interact. energy: 1.615 local terms energy: -190.324548 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -41.349 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -477.524055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.524055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.524055 (E_RNA) where: Base-Base interactions energy: -284.165 where: short stacking energy: -130.645 Base-Backbone interact. energy: -1.881 local terms energy: -191.477646 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -34.957 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -489.296931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.296931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.296931 (E_RNA) where: Base-Base interactions energy: -308.519 where: short stacking energy: -141.564 Base-Backbone interact. energy: 0.297 local terms energy: -181.075345 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -204.976852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.976852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.976852 (E_RNA) where: Base-Base interactions energy: -67.149 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.948 local terms energy: -136.880493 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -24.652 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -197.578606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.578606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.578606 (E_RNA) where: Base-Base interactions energy: -67.447 where: short stacking energy: -43.391 Base-Backbone interact. energy: -2.229 local terms energy: -127.902331 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: 10.519 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: 318 Temperature: 1.350000 Total energy: -178.928341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.928341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.928341 (E_RNA) where: Base-Base interactions energy: -69.039 where: short stacking energy: -66.281 Base-Backbone interact. energy: 3.082 local terms energy: -112.971479 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: 4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -750.266906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.266906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.266906 (E_RNA) where: Base-Base interactions energy: -493.143 where: short stacking energy: -225.496 Base-Backbone interact. energy: 0.378 local terms energy: -257.502480 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -70.304 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -720.958224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.958224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.958224 (E_RNA) where: Base-Base interactions energy: -481.820 where: short stacking energy: -206.900 Base-Backbone interact. energy: -1.146 local terms energy: -237.991725 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -68.012 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -646.123841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.123841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.123841 (E_RNA) where: Base-Base interactions energy: -434.591 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.707 local terms energy: -210.825987 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -28.455 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -534.373719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373719 (E_RNA) where: Base-Base interactions energy: -337.402 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.998 local terms energy: -195.973396 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -22.894 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -557.416529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416529 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -176.494 Base-Backbone interact. energy: -0.928 local terms energy: -192.381429 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -45.460 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -475.635593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.635593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.635593 (E_RNA) where: Base-Base interactions energy: -284.220 where: short stacking energy: -138.169 Base-Backbone interact. energy: -2.202 local terms energy: -189.213832 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -461.962745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.962745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962745 (E_RNA) where: Base-Base interactions energy: -267.281 where: short stacking energy: -119.785 Base-Backbone interact. energy: -1.103 local terms energy: -193.579122 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -34.955 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -216.871339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.871339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.871339 (E_RNA) where: Base-Base interactions energy: -78.711 where: short stacking energy: -58.157 Base-Backbone interact. energy: 3.154 local terms energy: -141.314624 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -4.299 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -250.404990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.404990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.404990 (E_RNA) where: Base-Base interactions energy: -119.504 where: short stacking energy: -55.899 Base-Backbone interact. energy: 1.055 local terms energy: -131.955340 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -4.343 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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -185.640562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.640562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.640562 (E_RNA) where: Base-Base interactions energy: -82.344 where: short stacking energy: -54.412 Base-Backbone interact. energy: -1.181 local terms energy: -102.115303 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: 6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -750.084428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.084428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.084428 (E_RNA) where: Base-Base interactions energy: -503.998 where: short stacking energy: -211.501 Base-Backbone interact. energy: 0.853 local terms energy: -246.940134 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -714.238985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.238985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.238985 (E_RNA) where: Base-Base interactions energy: -472.844 where: short stacking energy: -199.006 Base-Backbone interact. energy: -0.008 local terms energy: -241.386898 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -67.739 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: 320 Temperature: 1.000000 Total energy: -628.487387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.487387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.487387 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -172.492 Base-Backbone interact. energy: -2.316 local terms energy: -209.432026 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -542.321783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.321783 (E_RNA) where: Base-Base interactions energy: -342.806 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.769 local terms energy: -198.746697 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -526.643328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.643328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643328 (E_RNA) where: Base-Base interactions energy: -327.679 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.336 local terms energy: -198.627937 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -479.334551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.334551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.334551 (E_RNA) where: Base-Base interactions energy: -302.047 where: short stacking energy: -147.779 Base-Backbone interact. energy: 0.232 local terms energy: -177.519970 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -39.668 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: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -425.479240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.479240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.479240 (E_RNA) where: Base-Base interactions energy: -250.148 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.389 local terms energy: -174.941748 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -27.826 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -228.657924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.657924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.657924 (E_RNA) where: Base-Base interactions energy: -99.143 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.862 local terms energy: -128.652792 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: 5.256 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -228.793446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.793446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.793446 (E_RNA) where: Base-Base interactions energy: -89.683 where: short stacking energy: -70.336 Base-Backbone interact. energy: 1.468 local terms energy: -140.578028 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -4.543 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: 320 Temperature: 1.350000 Total energy: -203.179262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179262 (E_RNA) where: Base-Base interactions energy: -71.582 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.861 local terms energy: -130.737070 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -2.182 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: 321 Temperature: 0.900000 Total energy: -767.946360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.946360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.946360 (E_RNA) where: Base-Base interactions energy: -513.731 where: short stacking energy: -224.404 Base-Backbone interact. energy: -0.857 local terms energy: -253.358534 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -77.071 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -705.900367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.900367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.900367 (E_RNA) where: Base-Base interactions energy: -471.791 where: short stacking energy: -208.348 Base-Backbone interact. energy: 0.593 local terms energy: -234.701968 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -619.570137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.570137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.570137 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.281 local terms energy: -217.993520 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -47.203 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -540.161976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.161976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.161976 (E_RNA) where: Base-Base interactions energy: -331.852 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.425 local terms energy: -207.885511 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -39.330 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -545.183917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.183917 (E_RNA) where: Base-Base interactions energy: -341.954 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.821 local terms energy: -202.409475 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -44.117 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -489.001495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.001495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.001495 (E_RNA) where: Base-Base interactions energy: -297.735 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.266 local terms energy: -191.000966 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -31.880 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -408.765800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.765800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.765800 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.215 local terms energy: -170.958356 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -239.225342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.225342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.225342 (E_RNA) where: Base-Base interactions energy: -112.923 where: short stacking energy: -61.283 Base-Backbone interact. energy: -2.162 local terms energy: -124.140360 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -19.511 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -214.631337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.631337 (E_RNA) where: Base-Base interactions energy: -86.047 where: short stacking energy: -60.472 Base-Backbone interact. energy: 0.601 local terms energy: -129.185699 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: 8.589 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: 321 Temperature: 1.350000 Total energy: -176.441441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.441441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.441441 (E_RNA) where: Base-Base interactions energy: -72.202 where: short stacking energy: -55.083 Base-Backbone interact. energy: -0.919 local terms energy: -103.321005 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: 14.205 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -766.856470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.856470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.856470 (E_RNA) where: Base-Base interactions energy: -511.573 where: short stacking energy: -229.065 Base-Backbone interact. energy: 0.435 local terms energy: -255.717624 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -75.243 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -711.085748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.085748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.085748 (E_RNA) where: Base-Base interactions energy: -471.048 where: short stacking energy: -190.758 Base-Backbone interact. energy: -0.910 local terms energy: -239.128145 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -64.948 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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -616.755205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.755205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.755205 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.297 local terms energy: -205.907610 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -573.511151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.511151 (E_RNA) where: Base-Base interactions energy: -384.531 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.466 local terms energy: -188.514819 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -545.179812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.179812 (E_RNA) where: Base-Base interactions energy: -346.710 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.610 local terms energy: -197.859998 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -44.912 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -454.772800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.772800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.772800 (E_RNA) where: Base-Base interactions energy: -274.290 where: short stacking energy: -126.321 Base-Backbone interact. energy: -1.256 local terms energy: -179.226865 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -441.198581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.198581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.198581 (E_RNA) where: Base-Base interactions energy: -245.792 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.709 local terms energy: -194.697863 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -213.815759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.815759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.815759 (E_RNA) where: Base-Base interactions energy: -58.092 where: short stacking energy: -44.735 Base-Backbone interact. energy: 0.743 local terms energy: -156.467602 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -6.339 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -203.765075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.765075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.765075 (E_RNA) where: Base-Base interactions energy: -77.286 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.079 local terms energy: -126.400033 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: 10.278 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: 322 Temperature: 1.350000 Total energy: -193.793154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.793154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.793154 (E_RNA) where: Base-Base interactions energy: -70.025 where: short stacking energy: -63.508 Base-Backbone interact. energy: 0.258 local terms energy: -124.026707 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -756.747290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.747290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.747290 (E_RNA) where: Base-Base interactions energy: -489.719 where: short stacking energy: -212.237 Base-Backbone interact. energy: 0.561 local terms energy: -267.589248 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -75.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -720.695481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.695481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.695481 (E_RNA) where: Base-Base interactions energy: -481.877 where: short stacking energy: -209.743 Base-Backbone interact. energy: -0.088 local terms energy: -238.730318 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -71.036 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -618.539657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.539657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.539657 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -161.659 Base-Backbone interact. energy: -1.414 local terms energy: -221.971958 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -47.643 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -550.786927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.786927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.786927 (E_RNA) where: Base-Base interactions energy: -357.162 where: short stacking energy: -169.872 Base-Backbone interact. energy: 0.140 local terms energy: -193.764538 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -49.056 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -548.545643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.545643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545643 (E_RNA) where: Base-Base interactions energy: -334.083 where: short stacking energy: -156.707 Base-Backbone interact. energy: 0.564 local terms energy: -215.026718 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -480.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.023437 (E_RNA) where: Base-Base interactions energy: -290.168 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.460 local terms energy: -189.395056 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -424.787141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.787141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.787141 (E_RNA) where: Base-Base interactions energy: -255.679 where: short stacking energy: -114.813 Base-Backbone interact. energy: -1.792 local terms energy: -167.316115 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -217.243860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.243860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.243860 (E_RNA) where: Base-Base interactions energy: -84.227 where: short stacking energy: -63.140 Base-Backbone interact. energy: -3.073 local terms energy: -129.943922 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: 2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -218.016282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.016282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.016282 (E_RNA) where: Base-Base interactions energy: -74.351 where: short stacking energy: -54.940 Base-Backbone interact. energy: -1.387 local terms energy: -142.277912 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -1.421 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -185.422645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.422645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.422645 (E_RNA) where: Base-Base interactions energy: -71.179 where: short stacking energy: -48.846 Base-Backbone interact. energy: -0.791 local terms energy: -113.452930 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: 12.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -769.339189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.339189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.339189 (E_RNA) where: Base-Base interactions energy: -508.834 where: short stacking energy: -227.551 Base-Backbone interact. energy: -0.245 local terms energy: -260.259979 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -78.057 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -714.841292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.841292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.841292 (E_RNA) where: Base-Base interactions energy: -475.380 where: short stacking energy: -203.532 Base-Backbone interact. energy: -2.331 local terms energy: -237.130081 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -617.204380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.204380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.204380 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -163.513 Base-Backbone interact. energy: 3.179 local terms energy: -205.250589 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -47.813 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -572.161560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.161560 (E_RNA) where: Base-Base interactions energy: -364.230 where: short stacking energy: -168.537 Base-Backbone interact. energy: -1.140 local terms energy: -206.791208 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -52.853 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -546.211400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.211400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211400 (E_RNA) where: Base-Base interactions energy: -351.512 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.626 local terms energy: -194.073620 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -40.260 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: 324 Temperature: 1.150000 Total energy: -470.018110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.018110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.018110 (E_RNA) where: Base-Base interactions energy: -297.256 where: short stacking energy: -138.106 Base-Backbone interact. energy: 0.036 local terms energy: -172.798306 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -26.527 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: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -469.737483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.737483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.737483 (E_RNA) where: Base-Base interactions energy: -291.010 where: short stacking energy: -143.473 Base-Backbone interact. energy: 1.307 local terms energy: -180.035015 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -40.453 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -211.139233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.139233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.139233 (E_RNA) where: Base-Base interactions energy: -64.082 where: short stacking energy: -58.309 Base-Backbone interact. energy: 3.282 local terms energy: -150.339871 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -239.236916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.236916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.236916 (E_RNA) where: Base-Base interactions energy: -115.787 where: short stacking energy: -55.131 Base-Backbone interact. energy: 1.342 local terms energy: -124.791996 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -189.444488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.444488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.444488 (E_RNA) where: Base-Base interactions energy: -59.839 where: short stacking energy: -23.310 Base-Backbone interact. energy: 1.086 local terms energy: -130.691870 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: 15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -749.837588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.837588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.837588 (E_RNA) where: Base-Base interactions energy: -511.601 where: short stacking energy: -225.988 Base-Backbone interact. energy: -1.083 local terms energy: -237.154194 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -700.955610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.955610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.955610 (E_RNA) where: Base-Base interactions energy: -478.416 where: short stacking energy: -199.151 Base-Backbone interact. energy: 3.964 local terms energy: -226.503453 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -58.732 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: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -622.436590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.436590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.436590 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -170.010 Base-Backbone interact. energy: 0.007 local terms energy: -221.893112 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -54.661 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -584.746937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746937 (E_RNA) where: Base-Base interactions energy: -370.267 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.663 local terms energy: -213.816585 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -53.712 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -509.661944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.661944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.661944 (E_RNA) where: Base-Base interactions energy: -311.034 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.055 local terms energy: -198.573512 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -42.427 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -505.774061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.774061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.774061 (E_RNA) where: Base-Base interactions energy: -319.508 where: short stacking energy: -150.351 Base-Backbone interact. energy: -1.679 local terms energy: -184.586606 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -45.561 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -424.775450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.775450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.775450 (E_RNA) where: Base-Base interactions energy: -253.753 where: short stacking energy: -108.764 Base-Backbone interact. energy: 0.291 local terms energy: -171.314136 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -269.525161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.525161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.525161 (E_RNA) where: Base-Base interactions energy: -125.069 where: short stacking energy: -70.077 Base-Backbone interact. energy: -2.165 local terms energy: -142.291175 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -224.605364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.605364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.605364 (E_RNA) where: Base-Base interactions energy: -102.800 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.928 local terms energy: -120.876990 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -8.305 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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -187.077327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.077327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.077327 (E_RNA) where: Base-Base interactions energy: -65.175 where: short stacking energy: -40.202 Base-Backbone interact. energy: -2.848 local terms energy: -119.054125 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: 16.275 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -760.637108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.637108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.637108 (E_RNA) where: Base-Base interactions energy: -495.998 where: short stacking energy: -221.502 Base-Backbone interact. energy: -0.717 local terms energy: -263.922642 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -77.111 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -710.716412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.716412 (E_RNA) where: Base-Base interactions energy: -465.628 where: short stacking energy: -189.521 Base-Backbone interact. energy: -0.422 local terms energy: -244.666385 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -611.932809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.932809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.932809 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -183.105 Base-Backbone interact. energy: -1.137 local terms energy: -196.241067 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -42.392 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -575.829512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829512 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.532 local terms energy: -214.497388 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -46.803 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -499.596878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.596878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.596878 (E_RNA) where: Base-Base interactions energy: -312.493 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.861 local terms energy: -186.242737 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -42.927 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: 326 Temperature: 1.150000 Total energy: -487.675035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.675035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.675035 (E_RNA) where: Base-Base interactions energy: -311.894 where: short stacking energy: -143.071 Base-Backbone interact. energy: 0.623 local terms energy: -176.403677 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -35.857 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -428.529932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.529932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.529932 (E_RNA) where: Base-Base interactions energy: -246.506 where: short stacking energy: -99.149 Base-Backbone interact. energy: -0.866 local terms energy: -181.157806 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -27.318 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -250.366553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.366553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.366553 (E_RNA) where: Base-Base interactions energy: -100.023 where: short stacking energy: -67.742 Base-Backbone interact. energy: 0.880 local terms energy: -151.222653 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -215.296332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.296332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.296332 (E_RNA) where: Base-Base interactions energy: -72.861 where: short stacking energy: -55.915 Base-Backbone interact. energy: 0.278 local terms energy: -142.714137 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -188.067979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.067979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.067979 (E_RNA) where: Base-Base interactions energy: -63.400 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.337 local terms energy: -124.331572 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: 10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -762.432666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.432666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.432666 (E_RNA) where: Base-Base interactions energy: -506.974 where: short stacking energy: -227.946 Base-Backbone interact. energy: -1.023 local terms energy: -254.435731 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -76.388 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: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -717.310989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.310989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.310989 (E_RNA) where: Base-Base interactions energy: -476.027 where: short stacking energy: -191.926 Base-Backbone interact. energy: 1.029 local terms energy: -242.313283 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -630.100047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.100047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.100047 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -177.232 Base-Backbone interact. energy: -1.225 local terms energy: -215.257092 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -54.359 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -561.220815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.220815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220815 (E_RNA) where: Base-Base interactions energy: -364.299 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.732 local terms energy: -196.190235 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -44.505 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -539.622929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.622929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622929 (E_RNA) where: Base-Base interactions energy: -336.120 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.375 local terms energy: -203.127016 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -42.681 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: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -531.390098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.390098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.390098 (E_RNA) where: Base-Base interactions energy: -318.045 where: short stacking energy: -138.437 Base-Backbone interact. energy: 0.443 local terms energy: -213.787933 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -27.295 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -487.684483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.684483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.684483 (E_RNA) where: Base-Base interactions energy: -282.567 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.931 local terms energy: -204.186216 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -245.755718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.755718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.755718 (E_RNA) where: Base-Base interactions energy: -101.405 where: short stacking energy: -83.545 Base-Backbone interact. energy: -2.236 local terms energy: -142.114661 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -223.180564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.180564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.180564 (E_RNA) where: Base-Base interactions energy: -97.900 where: short stacking energy: -56.995 Base-Backbone interact. energy: -0.783 local terms energy: -124.497651 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -18.486 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -171.591485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.591485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.591485 (E_RNA) where: Base-Base interactions energy: -59.688 where: short stacking energy: -53.095 Base-Backbone interact. energy: 1.907 local terms energy: -113.810788 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.243 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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -761.897982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.897982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.897982 (E_RNA) where: Base-Base interactions energy: -500.424 where: short stacking energy: -210.826 Base-Backbone interact. energy: -0.061 local terms energy: -261.413431 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -78.805 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -724.057506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.057506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.057506 (E_RNA) where: Base-Base interactions energy: -482.303 where: short stacking energy: -196.663 Base-Backbone interact. energy: -1.496 local terms energy: -240.258291 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -630.019638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.019638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.019638 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -176.131 Base-Backbone interact. energy: -0.507 local terms energy: -204.699658 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -548.947534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.947534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947534 (E_RNA) where: Base-Base interactions energy: -351.656 where: short stacking energy: -164.454 Base-Backbone interact. energy: -1.465 local terms energy: -195.826488 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -49.928 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: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -537.208323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.208323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.208323 (E_RNA) where: Base-Base interactions energy: -328.216 where: short stacking energy: -148.232 Base-Backbone interact. energy: 0.127 local terms energy: -209.118533 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -49.474 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: 328 Temperature: 1.150000 Total energy: -487.779433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.779433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.779433 (E_RNA) where: Base-Base interactions energy: -300.882 where: short stacking energy: -132.292 Base-Backbone interact. energy: -1.283 local terms energy: -185.614779 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -33.419 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: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -449.771835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.771835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.771835 (E_RNA) where: Base-Base interactions energy: -263.803 where: short stacking energy: -112.985 Base-Backbone interact. energy: -1.471 local terms energy: -184.497792 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -230.353011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.353011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.353011 (E_RNA) where: Base-Base interactions energy: -105.338 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.182 local terms energy: -124.832433 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: 3.509 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: 328 Temperature: 1.300000 Total energy: -230.068571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.068571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.068571 (E_RNA) where: Base-Base interactions energy: -95.302 where: short stacking energy: -59.336 Base-Backbone interact. energy: -1.003 local terms energy: -133.763145 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -201.716569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.716569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.716569 (E_RNA) where: Base-Base interactions energy: -61.091 where: short stacking energy: -44.179 Base-Backbone interact. energy: -1.756 local terms energy: -138.869201 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: 9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -756.331312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.331312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.331312 (E_RNA) where: Base-Base interactions energy: -503.912 where: short stacking energy: -230.230 Base-Backbone interact. energy: -0.673 local terms energy: -251.746365 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -77.066 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: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -725.988874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.988874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.988874 (E_RNA) where: Base-Base interactions energy: -480.151 where: short stacking energy: -210.956 Base-Backbone interact. energy: -1.567 local terms energy: -244.270887 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -66.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -617.948426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.948426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.948426 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -164.722 Base-Backbone interact. energy: -2.969 local terms energy: -203.916867 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -535.201695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.201695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201695 (E_RNA) where: Base-Base interactions energy: -331.668 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.217 local terms energy: -203.317000 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -46.662 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -535.040090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.040090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.040090 (E_RNA) where: Base-Base interactions energy: -332.559 where: short stacking energy: -139.147 Base-Backbone interact. energy: -1.362 local terms energy: -201.119802 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -38.130 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: 329 Temperature: 1.150000 Total energy: -479.724242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.724242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.724242 (E_RNA) where: Base-Base interactions energy: -313.815 where: short stacking energy: -148.727 Base-Backbone interact. energy: 2.157 local terms energy: -168.065635 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -36.332 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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -464.848527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.848527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848527 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.515 local terms energy: -194.760845 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -39.448 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -233.644734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.644734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.644734 (E_RNA) where: Base-Base interactions energy: -85.702 where: short stacking energy: -68.037 Base-Backbone interact. energy: 3.069 local terms energy: -151.011110 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -4.983 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -200.903895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.903895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.903895 (E_RNA) where: Base-Base interactions energy: -64.499 where: short stacking energy: -42.265 Base-Backbone interact. energy: -0.669 local terms energy: -135.736129 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: 4.405 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: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -186.216396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.216396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.216396 (E_RNA) where: Base-Base interactions energy: -67.819 where: short stacking energy: -35.344 Base-Backbone interact. energy: 1.084 local terms energy: -119.481208 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: 14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -746.441508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.441508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.441508 (E_RNA) where: Base-Base interactions energy: -487.982 where: short stacking energy: -214.344 Base-Backbone interact. energy: -1.879 local terms energy: -256.580247 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -71.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -714.880452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.880452 (E_RNA) where: Base-Base interactions energy: -479.804 where: short stacking energy: -199.428 Base-Backbone interact. energy: 1.744 local terms energy: -236.820833 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -61.851 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: 330 Temperature: 1.000000 Total energy: -627.401978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.401978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.401978 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -172.524 Base-Backbone interact. energy: 0.702 local terms energy: -218.355563 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.701 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -553.066628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.066628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.066628 (E_RNA) where: Base-Base interactions energy: -354.372 where: short stacking energy: -181.537 Base-Backbone interact. energy: -0.459 local terms energy: -198.235882 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -556.338049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338049 (E_RNA) where: Base-Base interactions energy: -349.482 where: short stacking energy: -163.044 Base-Backbone interact. energy: -2.079 local terms energy: -204.777128 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -45.636 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -447.672765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.672765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.672765 (E_RNA) where: Base-Base interactions energy: -267.888 where: short stacking energy: -119.802 Base-Backbone interact. energy: -1.249 local terms energy: -178.536376 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -30.190 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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -471.726215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726215 (E_RNA) where: Base-Base interactions energy: -285.327 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.770 local terms energy: -185.629236 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -215.568989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.568989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.568989 (E_RNA) where: Base-Base interactions energy: -78.304 where: short stacking energy: -71.732 Base-Backbone interact. energy: -1.018 local terms energy: -136.247163 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -10.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -185.766364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.766364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.766364 (E_RNA) where: Base-Base interactions energy: -65.318 where: short stacking energy: -54.857 Base-Backbone interact. energy: -0.843 local terms energy: -119.605325 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: 4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -222.091615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.091615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.091615 (E_RNA) where: Base-Base interactions energy: -79.480 where: short stacking energy: -52.816 Base-Backbone interact. energy: -0.828 local terms energy: -141.782884 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -758.809976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.809976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.809976 (E_RNA) where: Base-Base interactions energy: -499.162 where: short stacking energy: -223.661 Base-Backbone interact. energy: -2.054 local terms energy: -257.594708 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -75.316 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -722.714607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.714607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.714607 (E_RNA) where: Base-Base interactions energy: -485.565 where: short stacking energy: -202.368 Base-Backbone interact. energy: 0.006 local terms energy: -237.155543 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -67.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -591.202050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202050 (E_RNA) where: Base-Base interactions energy: -376.131 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.500 local terms energy: -214.571701 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -57.475 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -552.958756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958756 (E_RNA) where: Base-Base interactions energy: -334.634 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.780 local terms energy: -217.545127 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -48.864 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -546.731872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.731872 (E_RNA) where: Base-Base interactions energy: -339.313 where: short stacking energy: -152.149 Base-Backbone interact. energy: 0.110 local terms energy: -207.528454 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -41.344 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -481.573070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.573070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.573070 (E_RNA) where: Base-Base interactions energy: -277.246 where: short stacking energy: -136.587 Base-Backbone interact. energy: 0.126 local terms energy: -204.453180 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -35.419 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -466.889030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.889030 (E_RNA) where: Base-Base interactions energy: -277.316 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.943 local terms energy: -188.630877 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -35.607 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: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -212.217446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.217446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.217446 (E_RNA) where: Base-Base interactions energy: -67.321 where: short stacking energy: -64.033 Base-Backbone interact. energy: -1.074 local terms energy: -143.822743 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -209.823510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.823510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.823510 (E_RNA) where: Base-Base interactions energy: -58.755 where: short stacking energy: -52.254 Base-Backbone interact. energy: -1.181 local terms energy: -149.887364 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -1.629 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -186.512552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.512552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.512552 (E_RNA) where: Base-Base interactions energy: -60.929 where: short stacking energy: -52.022 Base-Backbone interact. energy: 0.740 local terms energy: -126.323277 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: 2.852 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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -757.060286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.060286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.060286 (E_RNA) where: Base-Base interactions energy: -504.986 where: short stacking energy: -235.988 Base-Backbone interact. energy: -0.654 local terms energy: -251.420126 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -75.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -720.831394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.831394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.831394 (E_RNA) where: Base-Base interactions energy: -496.029 where: short stacking energy: -207.034 Base-Backbone interact. energy: 6.486 local terms energy: -231.288884 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -72.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -566.063211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.063211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.063211 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -177.976 Base-Backbone interact. energy: -1.227 local terms energy: -210.393858 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -53.581 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -540.888525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.888525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888525 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.123 local terms energy: -196.837676 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -31.836 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: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -537.837545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.837545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837545 (E_RNA) where: Base-Base interactions energy: -348.037 where: short stacking energy: -146.361 Base-Backbone interact. energy: -1.265 local terms energy: -188.534863 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -463.340899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.340899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.340899 (E_RNA) where: Base-Base interactions energy: -273.620 where: short stacking energy: -131.237 Base-Backbone interact. energy: -1.051 local terms energy: -188.669764 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -42.484 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: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -423.775747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.775747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.775747 (E_RNA) where: Base-Base interactions energy: -240.956 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.623 local terms energy: -182.196764 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -225.735794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.735794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.735794 (E_RNA) where: Base-Base interactions energy: -75.864 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.855 local terms energy: -149.016850 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -24.093 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -211.592551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.592551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.592551 (E_RNA) where: Base-Base interactions energy: -87.303 where: short stacking energy: -72.419 Base-Backbone interact. energy: 4.229 local terms energy: -128.518832 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -8.168 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: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -183.944014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.944014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.944014 (E_RNA) where: Base-Base interactions energy: -50.529 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.614 local terms energy: -132.801427 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: 12.010 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -757.790087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.790087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.790087 (E_RNA) where: Base-Base interactions energy: -507.284 where: short stacking energy: -224.446 Base-Backbone interact. energy: -0.787 local terms energy: -249.718296 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -74.070 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -716.309633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.309633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.309633 (E_RNA) where: Base-Base interactions energy: -472.707 where: short stacking energy: -204.817 Base-Backbone interact. energy: -0.210 local terms energy: -243.392304 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -71.009 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -551.450828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.450828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.450828 (E_RNA) where: Base-Base interactions energy: -328.325 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.079 local terms energy: -223.046737 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -55.839 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -581.510681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510681 (E_RNA) where: Base-Base interactions energy: -384.772 where: short stacking energy: -151.624 Base-Backbone interact. energy: -2.232 local terms energy: -194.506318 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.025 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: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -533.159749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.159749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.159749 (E_RNA) where: Base-Base interactions energy: -340.358 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.908 local terms energy: -191.893684 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -34.066 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -456.035575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.035575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.035575 (E_RNA) where: Base-Base interactions energy: -276.204 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.303 local terms energy: -179.527826 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -432.402435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.402435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.402435 (E_RNA) where: Base-Base interactions energy: -266.698 where: short stacking energy: -102.666 Base-Backbone interact. energy: -0.719 local terms energy: -164.985490 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -28.850 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -198.598583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.598583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.598583 (E_RNA) where: Base-Base interactions energy: -77.343 where: short stacking energy: -44.116 Base-Backbone interact. energy: -0.975 local terms energy: -120.280663 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.357 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -191.263504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.263504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.263504 (E_RNA) where: Base-Base interactions energy: -82.721 where: short stacking energy: -63.723 Base-Backbone interact. energy: 5.547 local terms energy: -114.089259 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -14.542 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: 333 Temperature: 1.350000 Total energy: -174.098786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.098786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.098786 (E_RNA) where: Base-Base interactions energy: -51.689 where: short stacking energy: -43.580 Base-Backbone interact. energy: -0.506 local terms energy: -121.903481 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: 8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -753.222029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.222029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.222029 (E_RNA) where: Base-Base interactions energy: -498.720 where: short stacking energy: -226.081 Base-Backbone interact. energy: -2.330 local terms energy: -252.172198 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -707.085565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.085565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.085565 (E_RNA) where: Base-Base interactions energy: -473.783 where: short stacking energy: -188.772 Base-Backbone interact. energy: -0.220 local terms energy: -233.082937 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -34.746 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: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -600.147391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.147391 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.807 local terms energy: -211.810515 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -562.533982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.533982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533982 (E_RNA) where: Base-Base interactions energy: -353.202 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.321 local terms energy: -209.010138 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -525.604797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.604797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.604797 (E_RNA) where: Base-Base interactions energy: -322.164 where: short stacking energy: -129.708 Base-Backbone interact. energy: -2.289 local terms energy: -201.151773 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -36.391 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -467.525285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.525285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.525285 (E_RNA) where: Base-Base interactions energy: -273.436 where: short stacking energy: -133.240 Base-Backbone interact. energy: 1.129 local terms energy: -195.218551 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -37.474 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -453.854592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.854592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.854592 (E_RNA) where: Base-Base interactions energy: -264.818 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.676 local terms energy: -188.361113 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -28.290 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: 334 Temperature: 1.250000 Total energy: -244.569980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.569980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.569980 (E_RNA) where: Base-Base interactions energy: -115.513 where: short stacking energy: -52.827 Base-Backbone interact. energy: 0.585 local terms energy: -129.642082 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -21.210 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -214.796317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.796317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.796317 (E_RNA) where: Base-Base interactions energy: -88.527 where: short stacking energy: -56.938 Base-Backbone interact. energy: -0.673 local terms energy: -125.595531 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: 3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -197.193786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.193786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.193786 (E_RNA) where: Base-Base interactions energy: -71.182 where: short stacking energy: -49.364 Base-Backbone interact. energy: -0.247 local terms energy: -125.765686 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -24.989 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -755.119120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.119120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.119120 (E_RNA) where: Base-Base interactions energy: -497.555 where: short stacking energy: -222.860 Base-Backbone interact. energy: -0.648 local terms energy: -256.916619 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -688.278319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.278319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.278319 (E_RNA) where: Base-Base interactions energy: -465.529 where: short stacking energy: -190.011 Base-Backbone interact. energy: 0.831 local terms energy: -223.580283 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -611.111176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.111176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111176 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -169.799 Base-Backbone interact. energy: 0.569 local terms energy: -217.429585 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -49.561 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: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -554.611217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611217 (E_RNA) where: Base-Base interactions energy: -360.958 where: short stacking energy: -156.411 Base-Backbone interact. energy: 2.977 local terms energy: -196.630012 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -48.213 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: 335 Temperature: 1.100000 Total energy: -579.894505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894505 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -173.856 Base-Backbone interact. energy: 0.788 local terms energy: -185.514201 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -467.936598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.936598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.936598 (E_RNA) where: Base-Base interactions energy: -280.353 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.449 local terms energy: -187.134019 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -32.086 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -467.575465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.575465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575465 (E_RNA) where: Base-Base interactions energy: -278.166 where: short stacking energy: -105.835 Base-Backbone interact. energy: 0.264 local terms energy: -189.673402 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -35.094 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -268.700872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.700872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.700872 (E_RNA) where: Base-Base interactions energy: -132.991 where: short stacking energy: -66.455 Base-Backbone interact. energy: 0.701 local terms energy: -136.410917 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: 13.362 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -200.757223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.757223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.757223 (E_RNA) where: Base-Base interactions energy: -77.157 where: short stacking energy: -43.611 Base-Backbone interact. energy: 1.711 local terms energy: -125.311632 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: 12.745 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: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -195.952367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.952367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.952367 (E_RNA) where: Base-Base interactions energy: -71.722 where: short stacking energy: -59.511 Base-Backbone interact. energy: -1.553 local terms energy: -122.677826 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -755.915430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.915430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.915430 (E_RNA) where: Base-Base interactions energy: -503.641 where: short stacking energy: -215.530 Base-Backbone interact. energy: -1.592 local terms energy: -250.682139 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -35.503 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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -690.387941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.387941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.387941 (E_RNA) where: Base-Base interactions energy: -468.814 where: short stacking energy: -192.604 Base-Backbone interact. energy: 0.010 local terms energy: -221.584018 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -56.012 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -597.398687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398687 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.768 local terms energy: -224.351326 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -55.404 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: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -576.211829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.211829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211829 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.117 local terms energy: -196.092119 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -51.001 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -567.320556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320556 (E_RNA) where: Base-Base interactions energy: -366.793 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.583 local terms energy: -199.945282 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -46.712 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -464.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.778588 (E_RNA) where: Base-Base interactions energy: -277.265 where: short stacking energy: -123.185 Base-Backbone interact. energy: -1.861 local terms energy: -185.652554 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -34.024 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -462.623207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.623207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.623207 (E_RNA) where: Base-Base interactions energy: -288.625 where: short stacking energy: -128.155 Base-Backbone interact. energy: -1.578 local terms energy: -172.420224 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -34.372 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -323.372200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.372200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.372200 (E_RNA) where: Base-Base interactions energy: -186.293 where: short stacking energy: -86.897 Base-Backbone interact. energy: 1.955 local terms energy: -139.033744 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -16.806 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: 336 Temperature: 1.300000 Total energy: -227.787688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.787688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.787688 (E_RNA) where: Base-Base interactions energy: -89.107 where: short stacking energy: -73.142 Base-Backbone interact. energy: 0.054 local terms energy: -138.734970 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -5.316 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: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -181.671882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.671882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.671882 (E_RNA) where: Base-Base interactions energy: -65.551 where: short stacking energy: -54.460 Base-Backbone interact. energy: 1.051 local terms energy: -117.172375 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: 14.326 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: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -757.405226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.405226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.405226 (E_RNA) where: Base-Base interactions energy: -517.659 where: short stacking energy: -218.135 Base-Backbone interact. energy: -0.289 local terms energy: -239.457647 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -706.093591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.093591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.093591 (E_RNA) where: Base-Base interactions energy: -481.319 where: short stacking energy: -193.251 Base-Backbone interact. energy: 4.082 local terms energy: -228.857334 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -59.371 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -603.940404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940404 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.319 local terms energy: -208.577554 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -50.472 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -608.499115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.499115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.499115 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.044 local terms energy: -216.262462 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -50.159 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -579.852219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852219 (E_RNA) where: Base-Base interactions energy: -363.550 where: short stacking energy: -175.089 Base-Backbone interact. energy: 2.670 local terms energy: -218.971884 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -58.392 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -476.736152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.736152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.736152 (E_RNA) where: Base-Base interactions energy: -295.797 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.574 local terms energy: -180.365177 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -444.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.750218 (E_RNA) where: Base-Base interactions energy: -259.069 where: short stacking energy: -130.632 Base-Backbone interact. energy: -2.042 local terms energy: -183.639130 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -37.090 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: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -235.317296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.317296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.317296 (E_RNA) where: Base-Base interactions energy: -81.354 where: short stacking energy: -65.317 Base-Backbone interact. energy: -1.284 local terms energy: -152.679121 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -10.004 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -300.267367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.267367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.267367 (E_RNA) where: Base-Base interactions energy: -142.627 where: short stacking energy: -73.169 Base-Backbone interact. energy: -1.678 local terms energy: -155.961454 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -17.702 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: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -187.665390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.665390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.665390 (E_RNA) where: Base-Base interactions energy: -74.451 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.248 local terms energy: -112.966393 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: 0.312 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: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -767.242887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.242887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.242887 (E_RNA) where: Base-Base interactions energy: -511.247 where: short stacking energy: -223.000 Base-Backbone interact. energy: -1.983 local terms energy: -254.013041 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -72.823 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: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -697.447322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.447322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.447322 (E_RNA) where: Base-Base interactions energy: -463.320 where: short stacking energy: -191.121 Base-Backbone interact. energy: 2.473 local terms energy: -236.600246 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -585.606595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606595 (E_RNA) where: Base-Base interactions energy: -373.378 where: short stacking energy: -153.190 Base-Backbone interact. energy: 0.168 local terms energy: -212.396639 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -54.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -574.513536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513536 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -163.227 Base-Backbone interact. energy: -1.634 local terms energy: -208.612631 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -39.884 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -549.103035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103035 (E_RNA) where: Base-Base interactions energy: -351.449 where: short stacking energy: -163.118 Base-Backbone interact. energy: -1.260 local terms energy: -196.393576 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -485.754062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.754062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.754062 (E_RNA) where: Base-Base interactions energy: -302.475 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.424 local terms energy: -182.855088 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -40.183 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -441.380082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.380082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.380082 (E_RNA) where: Base-Base interactions energy: -261.649 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.937 local terms energy: -178.794279 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -31.458 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -249.040221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.040221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.040221 (E_RNA) where: Base-Base interactions energy: -114.178 where: short stacking energy: -65.477 Base-Backbone interact. energy: 1.740 local terms energy: -136.602064 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -296.664510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.664510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.664510 (E_RNA) where: Base-Base interactions energy: -153.569 where: short stacking energy: -98.651 Base-Backbone interact. energy: 0.943 local terms energy: -144.038664 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -189.512581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.512581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.512581 (E_RNA) where: Base-Base interactions energy: -50.390 where: short stacking energy: -38.364 Base-Backbone interact. energy: 1.409 local terms energy: -140.531573 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -32.136 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: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -771.905424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.905424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.905424 (E_RNA) where: Base-Base interactions energy: -510.168 where: short stacking energy: -230.606 Base-Backbone interact. energy: -0.654 local terms energy: -261.083279 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -77.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -679.475750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.475750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.475750 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -191.644 Base-Backbone interact. energy: 1.284 local terms energy: -232.811641 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -580.607765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.607765 (E_RNA) where: Base-Base interactions energy: -367.927 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.651 local terms energy: -212.029980 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.165 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -564.543831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.543831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.543831 (E_RNA) where: Base-Base interactions energy: -350.809 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.670 local terms energy: -213.065263 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -51.392 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -546.180026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180026 (E_RNA) where: Base-Base interactions energy: -342.918 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.470 local terms energy: -202.791373 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -32.498 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: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -485.414561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.414561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.414561 (E_RNA) where: Base-Base interactions energy: -294.583 where: short stacking energy: -135.606 Base-Backbone interact. energy: -2.297 local terms energy: -188.534582 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -26.213 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -453.597767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.597767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.597767 (E_RNA) where: Base-Base interactions energy: -291.308 where: short stacking energy: -126.675 Base-Backbone interact. energy: 4.015 local terms energy: -166.304770 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -35.434 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: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -268.120619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.120619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.120619 (E_RNA) where: Base-Base interactions energy: -130.988 where: short stacking energy: -86.870 Base-Backbone interact. energy: -0.565 local terms energy: -136.567846 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -243.799516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.799516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.799516 (E_RNA) where: Base-Base interactions energy: -118.459 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.634 local terms energy: -124.706559 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -186.444811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.444811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.444811 (E_RNA) where: Base-Base interactions energy: -53.219 where: short stacking energy: -47.966 Base-Backbone interact. energy: 0.187 local terms energy: -133.413308 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -759.273622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.273622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.273622 (E_RNA) where: Base-Base interactions energy: -512.261 where: short stacking energy: -226.688 Base-Backbone interact. energy: -0.665 local terms energy: -246.347696 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -72.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -687.804167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.804167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.804167 (E_RNA) where: Base-Base interactions energy: -465.610 where: short stacking energy: -190.325 Base-Backbone interact. energy: 0.872 local terms energy: -223.066387 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -578.764312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764312 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -176.848 Base-Backbone interact. energy: -0.687 local terms energy: -202.618953 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -558.648005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.648005 (E_RNA) where: Base-Base interactions energy: -349.034 where: short stacking energy: -140.532 Base-Backbone interact. energy: -1.642 local terms energy: -207.971259 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -40.149 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -496.237394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.237394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.237394 (E_RNA) where: Base-Base interactions energy: -309.725 where: short stacking energy: -131.392 Base-Backbone interact. energy: -0.812 local terms energy: -185.700450 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -40.285 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -517.483675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.483675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.483675 (E_RNA) where: Base-Base interactions energy: -304.579 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.511 local terms energy: -212.393453 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -49.585 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -469.950908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.950908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.950908 (E_RNA) where: Base-Base interactions energy: -278.486 where: short stacking energy: -129.123 Base-Backbone interact. energy: 0.288 local terms energy: -191.752975 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -302.922271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.922271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.922271 (E_RNA) where: Base-Base interactions energy: -151.013 where: short stacking energy: -84.867 Base-Backbone interact. energy: 1.623 local terms energy: -153.532292 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -8.759 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -220.146314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.146314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.146314 (E_RNA) where: Base-Base interactions energy: -85.612 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.719 local terms energy: -133.814928 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: 3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -216.152936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.152936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.152936 (E_RNA) where: Base-Base interactions energy: -90.076 where: short stacking energy: -64.655 Base-Backbone interact. energy: -1.476 local terms energy: -124.600615 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -0.405 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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -749.175350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.175350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.175350 (E_RNA) where: Base-Base interactions energy: -498.548 where: short stacking energy: -218.030 Base-Backbone interact. energy: -1.572 local terms energy: -249.055011 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -70.842 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -702.243194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.243194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.243194 (E_RNA) where: Base-Base interactions energy: -468.655 where: short stacking energy: -204.185 Base-Backbone interact. energy: 0.507 local terms energy: -234.095007 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -64.451 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -605.082590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.082590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082590 (E_RNA) where: Base-Base interactions energy: -379.849 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.724 local terms energy: -224.509361 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -50.710 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: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -550.754670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754670 (E_RNA) where: Base-Base interactions energy: -353.645 where: short stacking energy: -149.400 Base-Backbone interact. energy: -1.026 local terms energy: -196.083927 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -41.285 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -511.320972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.320972 (E_RNA) where: Base-Base interactions energy: -306.135 where: short stacking energy: -156.275 Base-Backbone interact. energy: -1.248 local terms energy: -203.938685 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -496.825089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.825089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.825089 (E_RNA) where: Base-Base interactions energy: -317.191 where: short stacking energy: -141.512 Base-Backbone interact. energy: 1.014 local terms energy: -180.648035 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -444.004121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.004121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.004121 (E_RNA) where: Base-Base interactions energy: -254.765 where: short stacking energy: -112.476 Base-Backbone interact. energy: -0.413 local terms energy: -188.826416 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -306.405429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.405429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.405429 (E_RNA) where: Base-Base interactions energy: -137.067 where: short stacking energy: -89.610 Base-Backbone interact. energy: -0.322 local terms energy: -169.016146 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -191.511183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.511183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.511183 (E_RNA) where: Base-Base interactions energy: -72.923 where: short stacking energy: -49.667 Base-Backbone interact. energy: 0.056 local terms energy: -118.644408 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: 2.885 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -215.097865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.097865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.097865 (E_RNA) where: Base-Base interactions energy: -89.620 where: short stacking energy: -62.525 Base-Backbone interact. energy: 0.227 local terms energy: -125.704556 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: 5.550 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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -740.057356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.057356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.057356 (E_RNA) where: Base-Base interactions energy: -493.641 where: short stacking energy: -226.748 Base-Backbone interact. energy: -1.196 local terms energy: -245.219880 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -70.504 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -715.128010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.128010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.128010 (E_RNA) where: Base-Base interactions energy: -476.742 where: short stacking energy: -213.042 Base-Backbone interact. energy: -0.631 local terms energy: -237.754585 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -611.923156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.923156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.923156 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -176.659 Base-Backbone interact. energy: -1.343 local terms energy: -222.778796 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -61.116 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -537.220387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.220387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.220387 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -147.825 Base-Backbone interact. energy: -1.205 local terms energy: -189.812244 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -489.029627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.029627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029627 (E_RNA) where: Base-Base interactions energy: -306.956 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.954 local terms energy: -181.118977 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -38.640 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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -504.531708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.531708 (E_RNA) where: Base-Base interactions energy: -300.591 where: short stacking energy: -139.790 Base-Backbone interact. energy: -1.899 local terms energy: -202.041636 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -503.334419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.334419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.334419 (E_RNA) where: Base-Base interactions energy: -319.379 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.158 local terms energy: -183.797198 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -47.709 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -299.079524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.079524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.079524 (E_RNA) where: Base-Base interactions energy: -150.460 where: short stacking energy: -78.010 Base-Backbone interact. energy: -1.560 local terms energy: -147.059601 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -17.657 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: 342 Temperature: 1.300000 Total energy: -216.556374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.556374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.556374 (E_RNA) where: Base-Base interactions energy: -83.154 where: short stacking energy: -68.842 Base-Backbone interact. energy: 0.585 local terms energy: -133.986916 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: 0.896 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -193.728769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.728769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.728769 (E_RNA) where: Base-Base interactions energy: -77.790 where: short stacking energy: -46.608 Base-Backbone interact. energy: -0.681 local terms energy: -115.257097 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: 6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -760.703657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.703657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.703657 (E_RNA) where: Base-Base interactions energy: -503.361 where: short stacking energy: -221.712 Base-Backbone interact. energy: -0.369 local terms energy: -256.973672 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -75.109 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -718.051181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.051181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.051181 (E_RNA) where: Base-Base interactions energy: -473.944 where: short stacking energy: -198.753 Base-Backbone interact. energy: -0.761 local terms energy: -243.345812 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -65.072 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -582.992137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992137 (E_RNA) where: Base-Base interactions energy: -364.873 where: short stacking energy: -167.561 Base-Backbone interact. energy: -1.751 local terms energy: -216.367910 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -55.315 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -513.648229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.648229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.648229 (E_RNA) where: Base-Base interactions energy: -318.590 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.820 local terms energy: -194.238896 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -35.431 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -528.985405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.985405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.985405 (E_RNA) where: Base-Base interactions energy: -342.219 where: short stacking energy: -132.835 Base-Backbone interact. energy: -1.142 local terms energy: -185.623995 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -37.053 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -479.783287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.783287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.783287 (E_RNA) where: Base-Base interactions energy: -296.140 where: short stacking energy: -133.285 Base-Backbone interact. energy: -1.985 local terms energy: -181.657817 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -32.230 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -495.202247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.202247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.202247 (E_RNA) where: Base-Base interactions energy: -316.489 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.296 local terms energy: -178.417444 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -258.395715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.395715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.395715 (E_RNA) where: Base-Base interactions energy: -121.052 where: short stacking energy: -66.015 Base-Backbone interact. energy: 1.252 local terms energy: -138.596182 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -223.873703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.873703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.873703 (E_RNA) where: Base-Base interactions energy: -72.622 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.821 local terms energy: -150.431158 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -9.932 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -216.501367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.501367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.501367 (E_RNA) where: Base-Base interactions energy: -86.583 where: short stacking energy: -56.818 Base-Backbone interact. energy: -0.002 local terms energy: -129.916584 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -765.778190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.778190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.778190 (E_RNA) where: Base-Base interactions energy: -524.644 where: short stacking energy: -234.267 Base-Backbone interact. energy: -1.053 local terms energy: -240.081540 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -73.891 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: 344 Temperature: 0.950000 Total energy: -724.576500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.576500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.576500 (E_RNA) where: Base-Base interactions energy: -492.714 where: short stacking energy: -214.987 Base-Backbone interact. energy: 0.276 local terms energy: -232.138672 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -607.122682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.122682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122682 (E_RNA) where: Base-Base interactions energy: -394.225 where: short stacking energy: -158.560 Base-Backbone interact. energy: -1.150 local terms energy: -211.747509 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -45.341 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: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -512.884671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.884671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.884671 (E_RNA) where: Base-Base interactions energy: -321.799 where: short stacking energy: -138.670 Base-Backbone interact. energy: -1.346 local terms energy: -189.739341 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -546.130061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.130061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.130061 (E_RNA) where: Base-Base interactions energy: -348.877 where: short stacking energy: -140.252 Base-Backbone interact. energy: -1.448 local terms energy: -195.805289 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -470.882109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.882109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.882109 (E_RNA) where: Base-Base interactions energy: -293.813 where: short stacking energy: -143.288 Base-Backbone interact. energy: 0.451 local terms energy: -177.519681 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -467.152020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.152020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.152020 (E_RNA) where: Base-Base interactions energy: -293.364 where: short stacking energy: -138.148 Base-Backbone interact. energy: -0.915 local terms energy: -172.872521 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -22.727 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -224.501209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.501209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.501209 (E_RNA) where: Base-Base interactions energy: -92.258 where: short stacking energy: -65.677 Base-Backbone interact. energy: 0.447 local terms energy: -132.689662 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: 3.656 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -211.328535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.328535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.328535 (E_RNA) where: Base-Base interactions energy: -90.402 where: short stacking energy: -57.446 Base-Backbone interact. energy: -1.126 local terms energy: -119.801047 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: 7.556 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: 344 Temperature: 1.350000 Total energy: -191.167285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.167285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.167285 (E_RNA) where: Base-Base interactions energy: -76.071 where: short stacking energy: -53.416 Base-Backbone interact. energy: -1.550 local terms energy: -113.547196 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: 6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -745.900649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.900649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.900649 (E_RNA) where: Base-Base interactions energy: -496.379 where: short stacking energy: -214.990 Base-Backbone interact. energy: 0.438 local terms energy: -249.959813 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -73.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -702.550228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.550228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.550228 (E_RNA) where: Base-Base interactions energy: -460.850 where: short stacking energy: -209.525 Base-Backbone interact. energy: -0.498 local terms energy: -241.202725 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -586.887735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887735 (E_RNA) where: Base-Base interactions energy: -373.804 where: short stacking energy: -180.130 Base-Backbone interact. energy: -1.638 local terms energy: -211.445690 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.118 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -515.917421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.917421 (E_RNA) where: Base-Base interactions energy: -320.530 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.916 local terms energy: -194.470912 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -31.818 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: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -540.508425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.508425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.508425 (E_RNA) where: Base-Base interactions energy: -338.591 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.679 local terms energy: -201.238630 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -36.050 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -534.594282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.594282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.594282 (E_RNA) where: Base-Base interactions energy: -341.242 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.899 local terms energy: -192.453582 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -43.844 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -444.443045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.443045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.443045 (E_RNA) where: Base-Base interactions energy: -270.697 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.518 local terms energy: -173.227683 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -34.461 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: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -213.599264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.599264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.599264 (E_RNA) where: Base-Base interactions energy: -87.555 where: short stacking energy: -52.640 Base-Backbone interact. energy: 1.061 local terms energy: -127.105377 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: 1.183 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -192.493245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.493245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.493245 (E_RNA) where: Base-Base interactions energy: -60.368 where: short stacking energy: -54.333 Base-Backbone interact. energy: -1.301 local terms energy: -130.824152 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -24.334 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -208.503990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.503990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.503990 (E_RNA) where: Base-Base interactions energy: -89.127 where: short stacking energy: -58.919 Base-Backbone interact. energy: 1.367 local terms energy: -120.743820 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -2.039 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: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -742.328276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.328276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.328276 (E_RNA) where: Base-Base interactions energy: -510.836 where: short stacking energy: -228.002 Base-Backbone interact. energy: -2.414 local terms energy: -229.078461 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -70.409 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: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -681.728792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.728792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.728792 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -191.554 Base-Backbone interact. energy: -1.072 local terms energy: -223.647318 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -596.043214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.043214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043214 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -162.422 Base-Backbone interact. energy: -2.147 local terms energy: -206.762537 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -46.163 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -535.004310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.004310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.004310 (E_RNA) where: Base-Base interactions energy: -326.957 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.883 local terms energy: -207.164438 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -525.981012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.981012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.981012 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -147.482 Base-Backbone interact. energy: -0.592 local terms energy: -167.180158 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -505.952459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.952459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.952459 (E_RNA) where: Base-Base interactions energy: -326.288 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.124 local terms energy: -179.540635 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -40.665 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -489.069734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.069734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.069734 (E_RNA) where: Base-Base interactions energy: -311.899 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.793 local terms energy: -176.377792 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -227.678678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.678678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.678678 (E_RNA) where: Base-Base interactions energy: -82.369 where: short stacking energy: -74.898 Base-Backbone interact. energy: -0.220 local terms energy: -145.089377 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -10.946 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -225.277902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.277902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.277902 (E_RNA) where: Base-Base interactions energy: -114.102 where: short stacking energy: -72.319 Base-Backbone interact. energy: 3.648 local terms energy: -114.823154 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: 5.696 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -182.946170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.946170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.946170 (E_RNA) where: Base-Base interactions energy: -60.308 where: short stacking energy: -31.948 Base-Backbone interact. energy: -0.156 local terms energy: -122.481806 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: 10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -763.801160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.801160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.801160 (E_RNA) where: Base-Base interactions energy: -507.789 where: short stacking energy: -232.388 Base-Backbone interact. energy: -0.563 local terms energy: -255.448651 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -78.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -713.296119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.296119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.296119 (E_RNA) where: Base-Base interactions energy: -465.624 where: short stacking energy: -201.624 Base-Backbone interact. energy: -2.467 local terms energy: -245.205301 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -68.496 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -600.901908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.901908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.901908 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -158.466 Base-Backbone interact. energy: 0.155 local terms energy: -211.885795 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -51.675 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -564.240428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.240428 (E_RNA) where: Base-Base interactions energy: -349.401 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.978 local terms energy: -213.861449 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -49.305 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -553.862337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.862337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.862337 (E_RNA) where: Base-Base interactions energy: -363.634 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.804 local terms energy: -189.425117 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -44.073 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -519.206234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.206234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206234 (E_RNA) where: Base-Base interactions energy: -329.884 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.392 local terms energy: -188.929942 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -48.062 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: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -504.539126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.539126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.539126 (E_RNA) where: Base-Base interactions energy: -312.837 where: short stacking energy: -141.780 Base-Backbone interact. energy: 0.161 local terms energy: -191.863759 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -43.828 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: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -251.948253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.948253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.948253 (E_RNA) where: Base-Base interactions energy: -95.150 where: short stacking energy: -71.912 Base-Backbone interact. energy: 1.411 local terms energy: -158.208481 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -7.535 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -199.095027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.095027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.095027 (E_RNA) where: Base-Base interactions energy: -59.734 where: short stacking energy: -48.828 Base-Backbone interact. energy: -0.572 local terms energy: -138.788971 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -1.919 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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -193.355203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.355203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.355203 (E_RNA) where: Base-Base interactions energy: -69.347 where: short stacking energy: -37.282 Base-Backbone interact. energy: -0.540 local terms energy: -123.467680 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: 2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -753.995141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.995141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.995141 (E_RNA) where: Base-Base interactions energy: -490.138 where: short stacking energy: -219.698 Base-Backbone interact. energy: -1.553 local terms energy: -262.304720 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -75.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -716.238206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.238206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.238206 (E_RNA) where: Base-Base interactions energy: -483.523 where: short stacking energy: -216.024 Base-Backbone interact. energy: 1.776 local terms energy: -234.490960 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.466923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466923 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.339 local terms energy: -219.029408 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -536.007756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.007756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.007756 (E_RNA) where: Base-Base interactions energy: -329.781 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.052 local terms energy: -206.174623 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -44.066 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -562.911474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.911474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.911474 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -146.316 Base-Backbone interact. energy: -1.211 local terms energy: -202.036586 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -469.702447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.702447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.702447 (E_RNA) where: Base-Base interactions energy: -301.793 where: short stacking energy: -116.201 Base-Backbone interact. energy: 1.522 local terms energy: -169.431483 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -29.873 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -460.207820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.207820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.207820 (E_RNA) where: Base-Base interactions energy: -288.684 where: short stacking energy: -114.373 Base-Backbone interact. energy: 0.831 local terms energy: -172.355453 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -206.333468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.333468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.333468 (E_RNA) where: Base-Base interactions energy: -72.685 where: short stacking energy: -51.682 Base-Backbone interact. energy: 0.151 local terms energy: -133.798776 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: 0.446 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -220.333990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.333990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.333990 (E_RNA) where: Base-Base interactions energy: -96.727 where: short stacking energy: -67.953 Base-Backbone interact. energy: -0.521 local terms energy: -123.086008 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: 6.582 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: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -216.994161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.994161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.994161 (E_RNA) where: Base-Base interactions energy: -84.437 where: short stacking energy: -52.388 Base-Backbone interact. energy: -0.083 local terms energy: -132.473935 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -1.756 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: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -748.510090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.510090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.510090 (E_RNA) where: Base-Base interactions energy: -498.443 where: short stacking energy: -228.158 Base-Backbone interact. energy: -1.019 local terms energy: -249.048841 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -72.158 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -734.150034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.150034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.150034 (E_RNA) where: Base-Base interactions energy: -497.231 where: short stacking energy: -208.209 Base-Backbone interact. energy: 2.406 local terms energy: -239.324843 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -586.979169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979169 (E_RNA) where: Base-Base interactions energy: -364.587 where: short stacking energy: -168.267 Base-Backbone interact. energy: -1.346 local terms energy: -221.045808 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -581.898864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898864 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.603 local terms energy: -208.665546 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -56.266 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -505.775705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.775705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.775705 (E_RNA) where: Base-Base interactions energy: -308.908 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.179 local terms energy: -196.688589 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -457.102050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.102050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102050 (E_RNA) where: Base-Base interactions energy: -277.209 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.924 local terms energy: -178.969413 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -32.111 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -426.911836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.911836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.911836 (E_RNA) where: Base-Base interactions energy: -257.212 where: short stacking energy: -110.027 Base-Backbone interact. energy: -2.235 local terms energy: -167.465274 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -17.984 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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -216.918153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.918153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.918153 (E_RNA) where: Base-Base interactions energy: -81.239 where: short stacking energy: -66.767 Base-Backbone interact. energy: 0.814 local terms energy: -136.493253 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -5.073 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -195.822041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.822041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.822041 (E_RNA) where: Base-Base interactions energy: -70.682 where: short stacking energy: -58.379 Base-Backbone interact. energy: 1.343 local terms energy: -126.483109 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: 5.582 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -180.501468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.501468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.501468 (E_RNA) where: Base-Base interactions energy: -63.983 where: short stacking energy: -52.067 Base-Backbone interact. energy: 3.322 local terms energy: -119.841313 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: 8.590 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -767.283467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.283467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.283467 (E_RNA) where: Base-Base interactions energy: -521.282 where: short stacking energy: -219.591 Base-Backbone interact. energy: -1.340 local terms energy: -244.660956 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -77.011 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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -724.715693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.715693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.715693 (E_RNA) where: Base-Base interactions energy: -484.105 where: short stacking energy: -205.117 Base-Backbone interact. energy: -0.612 local terms energy: -239.998911 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -567.962912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.962912 (E_RNA) where: Base-Base interactions energy: -363.046 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.840 local terms energy: -204.077699 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -42.953 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -572.805298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.805298 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.869 local terms energy: -202.266212 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -529.154496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.154496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.154496 (E_RNA) where: Base-Base interactions energy: -329.887 where: short stacking energy: -137.505 Base-Backbone interact. energy: -1.569 local terms energy: -197.697593 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -36.147 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: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -470.150539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.150539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.150539 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -141.212 Base-Backbone interact. energy: 0.950 local terms energy: -186.983026 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -29.855 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: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -434.454111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.454111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.454111 (E_RNA) where: Base-Base interactions energy: -259.171 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.879 local terms energy: -174.403848 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -219.158103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.158103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.158103 (E_RNA) where: Base-Base interactions energy: -79.095 where: short stacking energy: -50.752 Base-Backbone interact. energy: 0.465 local terms energy: -140.528375 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: 0.269 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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -191.196479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.196479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.196479 (E_RNA) where: Base-Base interactions energy: -66.001 where: short stacking energy: -61.158 Base-Backbone interact. energy: 0.041 local terms energy: -125.236983 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: 0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -197.982928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.982928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.982928 (E_RNA) where: Base-Base interactions energy: -63.774 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.765 local terms energy: -133.444083 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -6.179 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -764.402384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.402384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.402384 (E_RNA) where: Base-Base interactions energy: -517.593 where: short stacking energy: -236.921 Base-Backbone interact. energy: -0.464 local terms energy: -246.345458 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -76.656 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -715.701841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.701841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.701841 (E_RNA) where: Base-Base interactions energy: -482.825 where: short stacking energy: -209.965 Base-Backbone interact. energy: 0.750 local terms energy: -233.626603 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -36.730 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -603.477584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.477584 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -161.639 Base-Backbone interact. energy: 0.623 local terms energy: -218.100982 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -54.236 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: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -576.426810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426810 (E_RNA) where: Base-Base interactions energy: -353.578 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.203 local terms energy: -222.646306 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -491.872045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.872045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.872045 (E_RNA) where: Base-Base interactions energy: -312.827 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.636 local terms energy: -178.409320 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -26.680 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: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -438.214921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.214921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.214921 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -124.558 Base-Backbone interact. energy: -1.600 local terms energy: -181.384757 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -436.259679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.259679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.259679 (E_RNA) where: Base-Base interactions energy: -265.271 where: short stacking energy: -136.152 Base-Backbone interact. energy: 6.563 local terms energy: -177.552378 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -33.719 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -215.254744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.254744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.254744 (E_RNA) where: Base-Base interactions energy: -65.700 where: short stacking energy: -62.511 Base-Backbone interact. energy: 0.584 local terms energy: -150.138803 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -209.661012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.661012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.661012 (E_RNA) where: Base-Base interactions energy: -66.296 where: short stacking energy: -47.129 Base-Backbone interact. energy: -1.726 local terms energy: -141.639497 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -189.973371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.973371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.973371 (E_RNA) where: Base-Base interactions energy: -56.951 where: short stacking energy: -49.969 Base-Backbone interact. energy: 0.322 local terms energy: -133.344068 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: 2.458 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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -770.091905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.091905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.091905 (E_RNA) where: Base-Base interactions energy: -508.915 where: short stacking energy: -221.913 Base-Backbone interact. energy: -0.166 local terms energy: -261.011459 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -75.058 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -718.307180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.307180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.307180 (E_RNA) where: Base-Base interactions energy: -474.994 where: short stacking energy: -206.854 Base-Backbone interact. energy: -0.991 local terms energy: -242.322048 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -607.936833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936833 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -180.361 Base-Backbone interact. energy: -1.466 local terms energy: -210.414255 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -48.900 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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -562.402975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.402975 (E_RNA) where: Base-Base interactions energy: -355.938 where: short stacking energy: -161.952 Base-Backbone interact. energy: 0.461 local terms energy: -206.925667 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.910 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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -488.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.298783 (E_RNA) where: Base-Base interactions energy: -306.233 where: short stacking energy: -151.433 Base-Backbone interact. energy: -2.041 local terms energy: -180.024338 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -17.059 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -470.525676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.525676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.525676 (E_RNA) where: Base-Base interactions energy: -286.771 where: short stacking energy: -157.113 Base-Backbone interact. energy: 0.671 local terms energy: -184.425964 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -31.444 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: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -446.011517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.011517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.011517 (E_RNA) where: Base-Base interactions energy: -279.086 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.741 local terms energy: -166.184403 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -28.587 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: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -225.899714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.899714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899714 (E_RNA) where: Base-Base interactions energy: -110.832 where: short stacking energy: -62.485 Base-Backbone interact. energy: 0.204 local terms energy: -115.271476 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: 10.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -251.819131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.819131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.819131 (E_RNA) where: Base-Base interactions energy: -107.513 where: short stacking energy: -73.517 Base-Backbone interact. energy: 0.277 local terms energy: -144.582765 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -14.919 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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -185.811386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.811386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.811386 (E_RNA) where: Base-Base interactions energy: -53.155 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.482 local terms energy: -132.174305 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.721 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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -744.819372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.819372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.819372 (E_RNA) where: Base-Base interactions energy: -485.058 where: short stacking energy: -221.497 Base-Backbone interact. energy: -1.597 local terms energy: -258.163929 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -728.838761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.838761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.838761 (E_RNA) where: Base-Base interactions energy: -492.363 where: short stacking energy: -217.656 Base-Backbone interact. energy: 5.982 local terms energy: -242.457708 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -66.190 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: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -609.741661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.741661 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -170.431 Base-Backbone interact. energy: -1.013 local terms energy: -217.544834 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -37.597 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -584.044643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.044643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044643 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -162.056 Base-Backbone interact. energy: 1.676 local terms energy: -204.829884 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -41.671 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -502.094385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.094385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.094385 (E_RNA) where: Base-Base interactions energy: -304.973 where: short stacking energy: -144.901 Base-Backbone interact. energy: -1.057 local terms energy: -196.064127 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -36.714 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -486.729727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.729727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.729727 (E_RNA) where: Base-Base interactions energy: -290.510 where: short stacking energy: -125.906 Base-Backbone interact. energy: -2.047 local terms energy: -194.172760 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -436.981326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.981326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.981326 (E_RNA) where: Base-Base interactions energy: -253.041 where: short stacking energy: -123.534 Base-Backbone interact. energy: 0.726 local terms energy: -184.665768 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -251.729195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.729195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.729195 (E_RNA) where: Base-Base interactions energy: -131.544 where: short stacking energy: -74.028 Base-Backbone interact. energy: 0.936 local terms energy: -121.121782 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -212.665159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.665159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.665159 (E_RNA) where: Base-Base interactions energy: -74.737 where: short stacking energy: -66.255 Base-Backbone interact. energy: 2.811 local terms energy: -140.739254 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -168.777454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.777454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.777454 (E_RNA) where: Base-Base interactions energy: -57.867 where: short stacking energy: -45.532 Base-Backbone interact. energy: -0.522 local terms energy: -110.388504 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: 11.448 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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -754.941495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.941495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.941495 (E_RNA) where: Base-Base interactions energy: -508.785 where: short stacking energy: -223.488 Base-Backbone interact. energy: -0.208 local terms energy: -245.948021 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -77.357 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: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -717.416627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.416627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.416627 (E_RNA) where: Base-Base interactions energy: -474.857 where: short stacking energy: -201.633 Base-Backbone interact. energy: -1.038 local terms energy: -241.522550 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -65.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -610.230509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.230509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.230509 (E_RNA) where: Base-Base interactions energy: -386.135 where: short stacking energy: -173.577 Base-Backbone interact. energy: -1.862 local terms energy: -222.233890 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -56.721 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -579.165739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165739 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -156.179 Base-Backbone interact. energy: -1.279 local terms energy: -204.759322 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -512.183207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.183207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.183207 (E_RNA) where: Base-Base interactions energy: -299.941 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.131 local terms energy: -212.111196 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -32.728 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -450.816962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.816962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.816962 (E_RNA) where: Base-Base interactions energy: -264.282 where: short stacking energy: -122.207 Base-Backbone interact. energy: 2.817 local terms energy: -189.351668 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -407.277629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.277629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.277629 (E_RNA) where: Base-Base interactions energy: -232.294 where: short stacking energy: -113.812 Base-Backbone interact. energy: 2.553 local terms energy: -177.537177 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -21.365 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -227.803358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.803358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.803358 (E_RNA) where: Base-Base interactions energy: -102.157 where: short stacking energy: -67.351 Base-Backbone interact. energy: 0.364 local terms energy: -126.010724 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: 0.178 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -186.527867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.527867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.527867 (E_RNA) where: Base-Base interactions energy: -45.016 where: short stacking energy: -33.519 Base-Backbone interact. energy: -2.346 local terms energy: -139.166454 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: 6.706 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -217.235902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.235902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.235902 (E_RNA) where: Base-Base interactions energy: -110.174 where: short stacking energy: -58.501 Base-Backbone interact. energy: -0.301 local terms energy: -106.760914 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: 9.411 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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -753.582699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.582699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.582699 (E_RNA) where: Base-Base interactions energy: -507.598 where: short stacking energy: -223.698 Base-Backbone interact. energy: -0.385 local terms energy: -245.599461 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -74.854 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: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -717.987698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.987698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.987698 (E_RNA) where: Base-Base interactions energy: -476.179 where: short stacking energy: -212.005 Base-Backbone interact. energy: 0.288 local terms energy: -242.096777 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -69.183 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -584.833408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833408 (E_RNA) where: Base-Base interactions energy: -380.869 where: short stacking energy: -164.948 Base-Backbone interact. energy: 1.708 local terms energy: -205.671972 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -42.523 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -551.700396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.700396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700396 (E_RNA) where: Base-Base interactions energy: -362.187 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.865 local terms energy: -188.648488 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -43.387 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -509.170404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.170404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.170404 (E_RNA) where: Base-Base interactions energy: -317.719 where: short stacking energy: -138.754 Base-Backbone interact. energy: -1.825 local terms energy: -189.626071 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -34.069 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -444.096082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.096082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.096082 (E_RNA) where: Base-Base interactions energy: -268.708 where: short stacking energy: -116.104 Base-Backbone interact. energy: -0.023 local terms energy: -175.364430 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -30.616 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -419.975314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.975314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.975314 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.617 local terms energy: -160.240662 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -216.606989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.606989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.606989 (E_RNA) where: Base-Base interactions energy: -73.379 where: short stacking energy: -54.246 Base-Backbone interact. energy: -1.070 local terms energy: -142.157142 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: 5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -195.115618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.115618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.115618 (E_RNA) where: Base-Base interactions energy: -76.688 where: short stacking energy: -57.895 Base-Backbone interact. energy: -0.920 local terms energy: -117.508201 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.390 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -250.681454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.681454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.681454 (E_RNA) where: Base-Base interactions energy: -113.290 where: short stacking energy: -63.203 Base-Backbone interact. energy: -1.176 local terms energy: -136.215775 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -2.689 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -750.920784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.920784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.920784 (E_RNA) where: Base-Base interactions energy: -487.668 where: short stacking energy: -222.428 Base-Backbone interact. energy: -0.146 local terms energy: -263.107236 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -714.757731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.757731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.757731 (E_RNA) where: Base-Base interactions energy: -477.410 where: short stacking energy: -215.085 Base-Backbone interact. energy: 0.086 local terms energy: -237.433647 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -68.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -601.731218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.731218 (E_RNA) where: Base-Base interactions energy: -374.481 where: short stacking energy: -153.867 Base-Backbone interact. energy: -1.804 local terms energy: -225.445566 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -49.199 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -572.872033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.872033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872033 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.537 local terms energy: -196.987067 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -46.860 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: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -506.103513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.103513 (E_RNA) where: Base-Base interactions energy: -309.057 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.570 local terms energy: -196.476142 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -434.457987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.457987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457987 (E_RNA) where: Base-Base interactions energy: -263.679 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.276 local terms energy: -170.503648 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -440.058587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.058587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.058587 (E_RNA) where: Base-Base interactions energy: -262.501 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.356 local terms energy: -177.201256 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -33.086 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: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -214.636785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.636785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.636785 (E_RNA) where: Base-Base interactions energy: -77.065 where: short stacking energy: -65.706 Base-Backbone interact. energy: 0.144 local terms energy: -137.715510 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -0.141 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -227.649428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.649428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.649428 (E_RNA) where: Base-Base interactions energy: -102.873 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.642 local terms energy: -124.134163 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: 3.182 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -201.589516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.589516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.589516 (E_RNA) where: Base-Base interactions energy: -77.014 where: short stacking energy: -48.513 Base-Backbone interact. energy: 1.927 local terms energy: -126.503371 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.060 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -757.080123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.080123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.080123 (E_RNA) where: Base-Base interactions energy: -507.392 where: short stacking energy: -224.155 Base-Backbone interact. energy: -0.420 local terms energy: -249.268823 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -73.520 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -716.563882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.563882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.563882 (E_RNA) where: Base-Base interactions energy: -494.816 where: short stacking energy: -213.756 Base-Backbone interact. energy: 0.504 local terms energy: -222.251036 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -562.186612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.186612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186612 (E_RNA) where: Base-Base interactions energy: -357.805 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.728 local terms energy: -203.654321 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.397 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -544.804089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804089 (E_RNA) where: Base-Base interactions energy: -341.992 where: short stacking energy: -136.125 Base-Backbone interact. energy: 1.071 local terms energy: -203.883440 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -523.022846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.022846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.022846 (E_RNA) where: Base-Base interactions energy: -329.912 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.166 local terms energy: -192.945708 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -467.124875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.124875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.124875 (E_RNA) where: Base-Base interactions energy: -283.044 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.615 local terms energy: -183.465609 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -23.002 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -423.012487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.012487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.012487 (E_RNA) where: Base-Base interactions energy: -239.361 where: short stacking energy: -113.549 Base-Backbone interact. energy: -1.275 local terms energy: -182.376198 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -27.869 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: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -212.062273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.062273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.062273 (E_RNA) where: Base-Base interactions energy: -79.971 where: short stacking energy: -53.865 Base-Backbone interact. energy: 1.165 local terms energy: -133.256121 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: 5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -216.360420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.360420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.360420 (E_RNA) where: Base-Base interactions energy: -79.917 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.773 local terms energy: -135.671033 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -24.580 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: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -195.160905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.160905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.160905 (E_RNA) where: Base-Base interactions energy: -66.491 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.464 local terms energy: -128.205657 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.867 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -768.781459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.781459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.781459 (E_RNA) where: Base-Base interactions energy: -508.962 where: short stacking energy: -219.895 Base-Backbone interact. energy: -1.540 local terms energy: -258.279380 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -80.086 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: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -697.116110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.116110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.116110 (E_RNA) where: Base-Base interactions energy: -454.386 where: short stacking energy: -190.843 Base-Backbone interact. energy: -2.386 local terms energy: -240.343784 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -61.345 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -571.031020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.031020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031020 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.827 local terms energy: -202.718309 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -45.007 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: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -566.395743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.395743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395743 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -147.462 Base-Backbone interact. energy: -1.598 local terms energy: -188.794588 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -496.343642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.343642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.343642 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -141.779 Base-Backbone interact. energy: -1.469 local terms energy: -188.596327 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -34.418 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -494.674569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.674569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.674569 (E_RNA) where: Base-Base interactions energy: -306.185 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.829 local terms energy: -187.660334 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -401.470815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.470815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.470815 (E_RNA) where: Base-Base interactions energy: -243.137 where: short stacking energy: -112.467 Base-Backbone interact. energy: -2.210 local terms energy: -156.124205 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -228.364323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.364323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.364323 (E_RNA) where: Base-Base interactions energy: -90.713 where: short stacking energy: -89.604 Base-Backbone interact. energy: -0.648 local terms energy: -137.003204 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -11.269 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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -202.660757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.660757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.660757 (E_RNA) where: Base-Base interactions energy: -70.868 where: short stacking energy: -65.845 Base-Backbone interact. energy: -1.199 local terms energy: -130.593249 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -8.347 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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -180.702997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.702997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.702997 (E_RNA) where: Base-Base interactions energy: -36.135 where: short stacking energy: -34.174 Base-Backbone interact. energy: -1.203 local terms energy: -143.364211 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: 6.792 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: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -759.241069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.241069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.241069 (E_RNA) where: Base-Base interactions energy: -497.620 where: short stacking energy: -225.087 Base-Backbone interact. energy: -1.037 local terms energy: -260.584513 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -77.346 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -701.942453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.942453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.942453 (E_RNA) where: Base-Base interactions energy: -461.844 where: short stacking energy: -187.982 Base-Backbone interact. energy: -1.490 local terms energy: -238.609010 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -65.766 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: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.316833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.316833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316833 (E_RNA) where: Base-Base interactions energy: -374.127 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.598 local terms energy: -222.590900 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -556.685807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.685807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685807 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -155.123 Base-Backbone interact. energy: 0.645 local terms energy: -185.672818 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -42.349 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -501.662549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.662549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.662549 (E_RNA) where: Base-Base interactions energy: -322.003 where: short stacking energy: -145.952 Base-Backbone interact. energy: 0.521 local terms energy: -180.180625 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -36.748 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -490.910559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.910559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910559 (E_RNA) where: Base-Base interactions energy: -303.021 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.837 local terms energy: -187.052748 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -397.144206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.144206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.144206 (E_RNA) where: Base-Base interactions energy: -247.180 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.945 local terms energy: -149.019420 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -29.064 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -224.246821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.246821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.246821 (E_RNA) where: Base-Base interactions energy: -87.632 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.702 local terms energy: -135.913035 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -186.708390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.708390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.708390 (E_RNA) where: Base-Base interactions energy: -60.534 where: short stacking energy: -43.125 Base-Backbone interact. energy: 0.267 local terms energy: -126.440925 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -24.974 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -194.554829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.554829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.554829 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -64.030 Base-Backbone interact. energy: -1.089 local terms energy: -122.404147 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -2.521 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -748.542773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.542773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.542773 (E_RNA) where: Base-Base interactions energy: -505.220 where: short stacking energy: -219.758 Base-Backbone interact. energy: -1.327 local terms energy: -241.996212 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -74.132 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: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -694.753030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.753030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.753030 (E_RNA) where: Base-Base interactions energy: -466.602 where: short stacking energy: -195.681 Base-Backbone interact. energy: -1.238 local terms energy: -226.913418 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -61.179 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -600.385460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.385460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385460 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -173.296 Base-Backbone interact. energy: -1.410 local terms energy: -209.975768 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -566.628442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.628442 (E_RNA) where: Base-Base interactions energy: -369.842 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.752 local terms energy: -196.035149 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -42.170 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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -529.146888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146888 (E_RNA) where: Base-Base interactions energy: -341.655 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.849 local terms energy: -186.642797 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.770 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -475.592288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592288 (E_RNA) where: Base-Base interactions energy: -305.406 where: short stacking energy: -140.018 Base-Backbone interact. energy: -2.065 local terms energy: -168.121490 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -28.065 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: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -461.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.269610 (E_RNA) where: Base-Base interactions energy: -289.822 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.258 local terms energy: -171.189753 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -26.308 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: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -227.086052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.086052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.086052 (E_RNA) where: Base-Base interactions energy: -86.233 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.547 local terms energy: -140.305620 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -4.052 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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -208.700481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.700481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.700481 (E_RNA) where: Base-Base interactions energy: -83.987 where: short stacking energy: -47.445 Base-Backbone interact. energy: -1.873 local terms energy: -122.840721 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.254 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: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -179.284958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.284958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.284958 (E_RNA) where: Base-Base interactions energy: -60.972 where: short stacking energy: -51.960 Base-Backbone interact. energy: 2.879 local terms energy: -121.191701 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: 4.182 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: 361 Temperature: 0.900000 Total energy: -752.580512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.580512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.580512 (E_RNA) where: Base-Base interactions energy: -500.092 where: short stacking energy: -224.154 Base-Backbone interact. energy: -0.511 local terms energy: -251.977034 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -77.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -706.845277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.845277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.845277 (E_RNA) where: Base-Base interactions energy: -471.563 where: short stacking energy: -193.372 Base-Backbone interact. energy: -0.464 local terms energy: -234.817905 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -61.449 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -604.834757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.834757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.834757 (E_RNA) where: Base-Base interactions energy: -381.457 where: short stacking energy: -181.678 Base-Backbone interact. energy: 1.453 local terms energy: -224.830049 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -61.610 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: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -559.115901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.115901 (E_RNA) where: Base-Base interactions energy: -361.288 where: short stacking energy: -146.714 Base-Backbone interact. energy: -0.310 local terms energy: -197.518625 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -37.457 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -499.161941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.161941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.161941 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -131.088 Base-Backbone interact. energy: 0.678 local terms energy: -170.496610 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -28.550 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -449.516997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.516997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.516997 (E_RNA) where: Base-Base interactions energy: -270.729 where: short stacking energy: -130.073 Base-Backbone interact. energy: 1.500 local terms energy: -180.288427 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -426.742053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.742053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.742053 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -126.000 Base-Backbone interact. energy: 0.564 local terms energy: -158.887140 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -23.178 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -217.232633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.232633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.232633 (E_RNA) where: Base-Base interactions energy: -79.537 where: short stacking energy: -74.410 Base-Backbone interact. energy: -0.821 local terms energy: -136.875408 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -223.628476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.628476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.628476 (E_RNA) where: Base-Base interactions energy: -88.443 where: short stacking energy: -51.652 Base-Backbone interact. energy: 2.502 local terms energy: -137.687035 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: 2.191 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -216.280081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.280081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.280081 (E_RNA) where: Base-Base interactions energy: -81.083 where: short stacking energy: -62.500 Base-Backbone interact. energy: -0.891 local terms energy: -134.306501 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -2.839 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -752.469880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.469880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.469880 (E_RNA) where: Base-Base interactions energy: -488.422 where: short stacking energy: -223.811 Base-Backbone interact. energy: -0.730 local terms energy: -263.317985 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -78.321 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -697.175742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.175742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.175742 (E_RNA) where: Base-Base interactions energy: -481.974 where: short stacking energy: -186.946 Base-Backbone interact. energy: 1.682 local terms energy: -216.883080 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -56.599 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -592.425016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.425016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.425016 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -169.421 Base-Backbone interact. energy: -1.446 local terms energy: -224.264361 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -578.896200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.896200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896200 (E_RNA) where: Base-Base interactions energy: -362.925 where: short stacking energy: -175.292 Base-Backbone interact. energy: -1.422 local terms energy: -214.548210 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -481.915521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.915521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.915521 (E_RNA) where: Base-Base interactions energy: -287.160 where: short stacking energy: -143.779 Base-Backbone interact. energy: 0.972 local terms energy: -195.726942 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -477.143753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.143753 (E_RNA) where: Base-Base interactions energy: -310.100 where: short stacking energy: -111.944 Base-Backbone interact. energy: 1.579 local terms energy: -168.622679 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -30.858 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -464.143450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.143450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.143450 (E_RNA) where: Base-Base interactions energy: -293.443 where: short stacking energy: -117.947 Base-Backbone interact. energy: 0.247 local terms energy: -170.947222 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -27.688 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -258.150181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.150181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.150181 (E_RNA) where: Base-Base interactions energy: -117.566 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.715 local terms energy: -139.869241 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -1.917 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -190.830015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.830015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.830015 (E_RNA) where: Base-Base interactions energy: -50.020 where: short stacking energy: -35.702 Base-Backbone interact. energy: -0.881 local terms energy: -139.928948 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: 6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -193.310516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.310516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.310516 (E_RNA) where: Base-Base interactions energy: -49.050 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.474 local terms energy: -143.786373 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: 11.761 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: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -762.808812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.808812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.808812 (E_RNA) where: Base-Base interactions energy: -507.047 where: short stacking energy: -221.721 Base-Backbone interact. energy: -1.052 local terms energy: -254.709371 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -73.760 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -690.159310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.159310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.159310 (E_RNA) where: Base-Base interactions energy: -457.800 where: short stacking energy: -188.298 Base-Backbone interact. energy: 1.656 local terms energy: -234.014628 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -65.511 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -619.300696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.300696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.300696 (E_RNA) where: Base-Base interactions energy: -385.376 where: short stacking energy: -184.466 Base-Backbone interact. energy: 0.145 local terms energy: -234.070328 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -65.202 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -573.581203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.581203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581203 (E_RNA) where: Base-Base interactions energy: -360.848 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.172 local terms energy: -212.561217 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -488.940042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.940042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.940042 (E_RNA) where: Base-Base interactions energy: -292.192 where: short stacking energy: -158.981 Base-Backbone interact. energy: -1.275 local terms energy: -195.473338 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -436.024927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.024927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.024927 (E_RNA) where: Base-Base interactions energy: -258.910 where: short stacking energy: -107.933 Base-Backbone interact. energy: 0.565 local terms energy: -177.679832 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -18.677 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -429.117755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.117755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.117755 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -113.670 Base-Backbone interact. energy: 0.331 local terms energy: -166.886021 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -23.947 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -228.504356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.504356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.504356 (E_RNA) where: Base-Base interactions energy: -91.040 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.423 local terms energy: -137.040901 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -4.496 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -192.152536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.152536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.152536 (E_RNA) where: Base-Base interactions energy: -59.841 where: short stacking energy: -54.846 Base-Backbone interact. energy: 0.129 local terms energy: -132.440974 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: 1.033 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -188.503577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.503577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.503577 (E_RNA) where: Base-Base interactions energy: -67.047 where: short stacking energy: -46.694 Base-Backbone interact. energy: 3.297 local terms energy: -124.753826 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: 7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -766.039183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.039183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.039183 (E_RNA) where: Base-Base interactions energy: -518.966 where: short stacking energy: -223.658 Base-Backbone interact. energy: -0.469 local terms energy: -246.604185 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -70.108 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -685.317291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.317291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.317291 (E_RNA) where: Base-Base interactions energy: -457.725 where: short stacking energy: -187.166 Base-Backbone interact. energy: -1.802 local terms energy: -225.789983 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -590.771301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771301 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -168.604 Base-Backbone interact. energy: 0.208 local terms energy: -216.098363 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -51.096 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: 364 Temperature: 1.050000 Total energy: -577.102179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102179 (E_RNA) where: Base-Base interactions energy: -381.297 where: short stacking energy: -155.325 Base-Backbone interact. energy: 1.749 local terms energy: -197.554684 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -502.268155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.268155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.268155 (E_RNA) where: Base-Base interactions energy: -312.736 where: short stacking energy: -145.349 Base-Backbone interact. energy: 2.280 local terms energy: -191.812141 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -41.217 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -440.682608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.682608 (E_RNA) where: Base-Base interactions energy: -268.691 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.412 local terms energy: -171.580222 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -35.345 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -423.651273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.651273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.651273 (E_RNA) where: Base-Base interactions energy: -244.334 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.228 local terms energy: -179.089707 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -218.749468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.749468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.749468 (E_RNA) where: Base-Base interactions energy: -68.677 where: short stacking energy: -64.436 Base-Backbone interact. energy: -1.445 local terms energy: -148.626937 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -6.337 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: 364 Temperature: 1.300000 Total energy: -225.460315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.460315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.460315 (E_RNA) where: Base-Base interactions energy: -104.979 where: short stacking energy: -88.228 Base-Backbone interact. energy: -1.110 local terms energy: -119.370909 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -6.234 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -202.431005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.431005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.431005 (E_RNA) where: Base-Base interactions energy: -92.410 where: short stacking energy: -48.936 Base-Backbone interact. energy: -0.386 local terms energy: -109.634622 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: 9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -780.110574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.110574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.110574 (E_RNA) where: Base-Base interactions energy: -515.029 where: short stacking energy: -220.706 Base-Backbone interact. energy: -1.903 local terms energy: -263.178425 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -75.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -694.329652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.329652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.329652 (E_RNA) where: Base-Base interactions energy: -466.957 where: short stacking energy: -189.501 Base-Backbone interact. energy: -1.891 local terms energy: -225.482374 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -584.063726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063726 (E_RNA) where: Base-Base interactions energy: -370.746 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.462 local terms energy: -212.855465 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -575.187760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.187760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.187760 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.129 local terms energy: -194.153796 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -26.165 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -511.985038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.985038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.985038 (E_RNA) where: Base-Base interactions energy: -309.669 where: short stacking energy: -144.981 Base-Backbone interact. energy: -1.066 local terms energy: -201.250403 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -28.949 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -438.996403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.996403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.996403 (E_RNA) where: Base-Base interactions energy: -273.704 where: short stacking energy: -121.630 Base-Backbone interact. energy: -1.242 local terms energy: -164.050157 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -415.285508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.285508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.285508 (E_RNA) where: Base-Base interactions energy: -242.291 where: short stacking energy: -100.447 Base-Backbone interact. energy: 2.344 local terms energy: -175.338523 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -25.717 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: 365 Temperature: 1.250000 Total energy: -256.346605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.346605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.346605 (E_RNA) where: Base-Base interactions energy: -110.873 where: short stacking energy: -68.258 Base-Backbone interact. energy: -1.929 local terms energy: -143.544200 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -31.087 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -206.607040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.607040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.607040 (E_RNA) where: Base-Base interactions energy: -63.147 where: short stacking energy: -56.775 Base-Backbone interact. energy: -1.458 local terms energy: -142.002264 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: 0.168 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -189.390895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.390895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.390895 (E_RNA) where: Base-Base interactions energy: -84.003 where: short stacking energy: -63.544 Base-Backbone interact. energy: -0.541 local terms energy: -104.847558 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: 1.099 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -760.529717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.529717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.529717 (E_RNA) where: Base-Base interactions energy: -499.778 where: short stacking energy: -218.019 Base-Backbone interact. energy: -0.899 local terms energy: -259.852101 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -68.814 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -700.561606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.561606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.561606 (E_RNA) where: Base-Base interactions energy: -464.576 where: short stacking energy: -201.818 Base-Backbone interact. energy: -2.190 local terms energy: -233.795537 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -66.571 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: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -583.885558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.885558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.885558 (E_RNA) where: Base-Base interactions energy: -360.116 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.750 local terms energy: -223.020152 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -559.468826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468826 (E_RNA) where: Base-Base interactions energy: -347.810 where: short stacking energy: -166.525 Base-Backbone interact. energy: -2.348 local terms energy: -209.310732 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -53.809 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -480.235242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.235242 (E_RNA) where: Base-Base interactions energy: -292.163 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.634 local terms energy: -187.438529 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.039 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: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -501.124610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.124610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.124610 (E_RNA) where: Base-Base interactions energy: -309.836 where: short stacking energy: -143.838 Base-Backbone interact. energy: -0.319 local terms energy: -190.970103 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -38.753 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: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -431.355352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.355352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.355352 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -124.840 Base-Backbone interact. energy: -1.516 local terms energy: -174.387106 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -229.218493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.218493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.218493 (E_RNA) where: Base-Base interactions energy: -105.275 where: short stacking energy: -67.432 Base-Backbone interact. energy: 0.445 local terms energy: -124.387949 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: 2.885 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -202.922998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.922998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.922998 (E_RNA) where: Base-Base interactions energy: -74.931 where: short stacking energy: -60.364 Base-Backbone interact. energy: 1.087 local terms energy: -129.079590 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -20.596 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: 366 Temperature: 1.350000 Total energy: -187.881027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.881027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.881027 (E_RNA) where: Base-Base interactions energy: -56.841 where: short stacking energy: -45.256 Base-Backbone interact. energy: -0.866 local terms energy: -130.173885 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -31.491 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -750.064027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.064027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.064027 (E_RNA) where: Base-Base interactions energy: -498.821 where: short stacking energy: -215.215 Base-Backbone interact. energy: -0.589 local terms energy: -250.654383 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -69.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -699.295876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.295876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.295876 (E_RNA) where: Base-Base interactions energy: -461.473 where: short stacking energy: -203.354 Base-Backbone interact. energy: -1.265 local terms energy: -236.556996 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -591.198053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198053 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -162.659 Base-Backbone interact. energy: -1.678 local terms energy: -209.842739 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -588.630128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.630128 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -165.282 Base-Backbone interact. energy: 1.188 local terms energy: -221.516755 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -53.411 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -520.587957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.587957 (E_RNA) where: Base-Base interactions energy: -312.815 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.942 local terms energy: -206.830365 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -493.372539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.372539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372539 (E_RNA) where: Base-Base interactions energy: -311.934 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.282 local terms energy: -181.156717 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -37.119 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -424.617920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.617920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.617920 (E_RNA) where: Base-Base interactions energy: -273.801 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.202 local terms energy: -150.614521 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -237.828351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.828351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.828351 (E_RNA) where: Base-Base interactions energy: -99.938 where: short stacking energy: -74.399 Base-Backbone interact. energy: 3.708 local terms energy: -141.598227 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -265.874866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.874866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.874866 (E_RNA) where: Base-Base interactions energy: -119.369 where: short stacking energy: -63.355 Base-Backbone interact. energy: 0.116 local terms energy: -146.621955 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: 1.657 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: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -205.356571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.356571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.356571 (E_RNA) where: Base-Base interactions energy: -73.844 where: short stacking energy: -51.891 Base-Backbone interact. energy: -1.547 local terms energy: -129.966026 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: 5.188 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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -734.864328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.864328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.864328 (E_RNA) where: Base-Base interactions energy: -493.263 where: short stacking energy: -230.934 Base-Backbone interact. energy: -2.463 local terms energy: -239.137869 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -70.304 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -718.692496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.692496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.692496 (E_RNA) where: Base-Base interactions energy: -476.134 where: short stacking energy: -213.180 Base-Backbone interact. energy: -0.925 local terms energy: -241.633936 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -575.024885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024885 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.873 local terms energy: -207.301592 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -566.650612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.650612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650612 (E_RNA) where: Base-Base interactions energy: -365.250 where: short stacking energy: -151.888 Base-Backbone interact. energy: -1.625 local terms energy: -199.775291 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -43.209 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: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -502.923330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.923330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.923330 (E_RNA) where: Base-Base interactions energy: -306.792 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.663 local terms energy: -195.468379 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -479.641459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.641459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.641459 (E_RNA) where: Base-Base interactions energy: -299.867 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.345 local terms energy: -179.430084 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -39.348 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -422.162648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.162648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.162648 (E_RNA) where: Base-Base interactions energy: -274.111 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.413 local terms energy: -147.638467 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -22.257 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: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -224.697792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.697792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.697792 (E_RNA) where: Base-Base interactions energy: -86.845 where: short stacking energy: -79.262 Base-Backbone interact. energy: -0.175 local terms energy: -137.677839 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -4.916 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: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -204.951239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.951239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.951239 (E_RNA) where: Base-Base interactions energy: -68.120 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.543 local terms energy: -136.288832 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: 4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -183.764584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.764584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.764584 (E_RNA) where: Base-Base interactions energy: -70.941 where: short stacking energy: -39.590 Base-Backbone interact. energy: -0.108 local terms energy: -112.715630 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: 8.893 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -740.296031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.296031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.296031 (E_RNA) where: Base-Base interactions energy: -498.980 where: short stacking energy: -224.316 Base-Backbone interact. energy: -0.761 local terms energy: -240.554169 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -719.907678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.907678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.907678 (E_RNA) where: Base-Base interactions energy: -475.342 where: short stacking energy: -207.839 Base-Backbone interact. energy: -1.246 local terms energy: -243.319904 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -72.053 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -578.526765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526765 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -155.127 Base-Backbone interact. energy: -1.108 local terms energy: -204.643874 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -586.588181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588181 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -192.074 Base-Backbone interact. energy: -1.165 local terms energy: -208.683753 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -60.009 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: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -515.690012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.690012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.690012 (E_RNA) where: Base-Base interactions energy: -323.897 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.788 local terms energy: -191.005164 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -33.377 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: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -494.049610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.049610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.049610 (E_RNA) where: Base-Base interactions energy: -313.455 where: short stacking energy: -136.897 Base-Backbone interact. energy: -1.115 local terms energy: -179.479993 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -30.177 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -433.251552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.251552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.251552 (E_RNA) where: Base-Base interactions energy: -272.053 where: short stacking energy: -113.231 Base-Backbone interact. energy: -1.168 local terms energy: -160.030296 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -223.313193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.313193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.313193 (E_RNA) where: Base-Base interactions energy: -78.843 where: short stacking energy: -47.982 Base-Backbone interact. energy: -0.891 local terms energy: -143.579234 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -21.991 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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -196.645853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.645853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.645853 (E_RNA) where: Base-Base interactions energy: -66.939 where: short stacking energy: -45.212 Base-Backbone interact. energy: -0.196 local terms energy: -129.511529 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: 7.061 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -183.549696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.549696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.549696 (E_RNA) where: Base-Base interactions energy: -69.601 where: short stacking energy: -51.546 Base-Backbone interact. energy: -0.970 local terms energy: -112.978647 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: 10.555 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -744.762004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.762004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.762004 (E_RNA) where: Base-Base interactions energy: -503.548 where: short stacking energy: -216.896 Base-Backbone interact. energy: -1.175 local terms energy: -240.038204 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -64.764 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: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -714.506833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.506833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.506833 (E_RNA) where: Base-Base interactions energy: -467.125 where: short stacking energy: -204.127 Base-Backbone interact. energy: 0.043 local terms energy: -247.425552 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -68.547 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -576.071554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.071554 (E_RNA) where: Base-Base interactions energy: -380.391 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.620 local terms energy: -195.061456 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -48.352 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: 370 Temperature: 1.050000 Total energy: -557.008040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.008040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008040 (E_RNA) where: Base-Base interactions energy: -347.142 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.210 local terms energy: -209.655806 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -43.221 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -524.170519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.170519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.170519 (E_RNA) where: Base-Base interactions energy: -324.791 where: short stacking energy: -162.526 Base-Backbone interact. energy: -1.407 local terms energy: -197.972436 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -532.329454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.329454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.329454 (E_RNA) where: Base-Base interactions energy: -334.691 where: short stacking energy: -156.920 Base-Backbone interact. energy: 3.466 local terms energy: -201.104440 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -44.656 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -405.389021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.389021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.389021 (E_RNA) where: Base-Base interactions energy: -243.251 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.520 local terms energy: -161.618663 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -19.559 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: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -233.857704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.857704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.857704 (E_RNA) where: Base-Base interactions energy: -99.499 where: short stacking energy: -69.305 Base-Backbone interact. energy: -0.644 local terms energy: -133.714983 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -5.004 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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -220.208302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.208302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.208302 (E_RNA) where: Base-Base interactions energy: -77.005 where: short stacking energy: -55.200 Base-Backbone interact. energy: 0.026 local terms energy: -143.229138 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -2.724 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -188.148090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.148090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.148090 (E_RNA) where: Base-Base interactions energy: -61.818 where: short stacking energy: -57.853 Base-Backbone interact. energy: -0.816 local terms energy: -125.513681 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -4.743 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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -722.615002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.615002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.615002 (E_RNA) where: Base-Base interactions energy: -473.140 where: short stacking energy: -207.010 Base-Backbone interact. energy: -0.781 local terms energy: -248.693578 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -68.432 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -723.035465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.035465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.035465 (E_RNA) where: Base-Base interactions energy: -485.437 where: short stacking energy: -223.319 Base-Backbone interact. energy: -0.327 local terms energy: -237.272018 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -70.873 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: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -575.069839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.069839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069839 (E_RNA) where: Base-Base interactions energy: -377.640 where: short stacking energy: -150.968 Base-Backbone interact. energy: -1.383 local terms energy: -196.047583 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -42.290 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -580.033825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033825 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -152.845 Base-Backbone interact. energy: -1.662 local terms energy: -198.737621 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -43.832 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -516.909454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.909454 (E_RNA) where: Base-Base interactions energy: -324.565 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.219 local terms energy: -192.125461 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.899 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -515.774438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.774438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.774438 (E_RNA) where: Base-Base interactions energy: -322.468 where: short stacking energy: -160.050 Base-Backbone interact. energy: -2.629 local terms energy: -190.677123 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -47.991 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -359.810394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.810394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.810394 (E_RNA) where: Base-Base interactions energy: -196.320 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.928 local terms energy: -162.562077 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -19.019 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -209.819430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.819430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.819430 (E_RNA) where: Base-Base interactions energy: -67.013 where: short stacking energy: -60.074 Base-Backbone interact. energy: -0.279 local terms energy: -142.527203 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -4.833 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: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -198.645389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.645389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.645389 (E_RNA) where: Base-Base interactions energy: -69.825 where: short stacking energy: -67.978 Base-Backbone interact. energy: 2.034 local terms energy: -130.854988 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -3.656 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -205.115996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.115996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.115996 (E_RNA) where: Base-Base interactions energy: -76.841 where: short stacking energy: -62.761 Base-Backbone interact. energy: 0.557 local terms energy: -128.831990 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -746.340742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.340742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.340742 (E_RNA) where: Base-Base interactions energy: -495.335 where: short stacking energy: -211.889 Base-Backbone interact. energy: -1.371 local terms energy: -249.633925 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -62.908 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -714.531917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.531917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.531917 (E_RNA) where: Base-Base interactions energy: -470.721 where: short stacking energy: -200.527 Base-Backbone interact. energy: -0.398 local terms energy: -243.412368 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -75.009 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -603.219416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.219416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219416 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -158.328 Base-Backbone interact. energy: -1.873 local terms energy: -210.629528 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -49.979 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: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -540.749558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.749558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.749558 (E_RNA) where: Base-Base interactions energy: -337.643 where: short stacking energy: -148.258 Base-Backbone interact. energy: -1.382 local terms energy: -201.724877 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -41.037 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: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -545.951897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951897 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -159.900 Base-Backbone interact. energy: -1.203 local terms energy: -209.633587 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -46.646 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: 372 Temperature: 1.150000 Total energy: -529.215241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.215241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.215241 (E_RNA) where: Base-Base interactions energy: -324.418 where: short stacking energy: -143.149 Base-Backbone interact. energy: 0.154 local terms energy: -204.951939 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -387.369870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.369870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.369870 (E_RNA) where: Base-Base interactions energy: -226.503 where: short stacking energy: -114.983 Base-Backbone interact. energy: 0.885 local terms energy: -161.752307 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -212.180138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.180138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.180138 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -61.231 Base-Backbone interact. energy: -1.011 local terms energy: -117.237141 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: 9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -183.510843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.510843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.510843 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.482 local terms energy: -137.979400 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: 7.589 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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -165.109640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.109640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.109640 (E_RNA) where: Base-Base interactions energy: -52.457 where: short stacking energy: -42.340 Base-Backbone interact. energy: 0.629 local terms energy: -113.281851 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: 6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -712.359829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.359829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.359829 (E_RNA) where: Base-Base interactions energy: -487.278 where: short stacking energy: -208.257 Base-Backbone interact. energy: 2.089 local terms energy: -227.171020 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -29.102 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -727.354726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.354726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.354726 (E_RNA) where: Base-Base interactions energy: -482.798 where: short stacking energy: -211.454 Base-Backbone interact. energy: 0.791 local terms energy: -245.347212 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -579.074170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074170 (E_RNA) where: Base-Base interactions energy: -370.884 where: short stacking energy: -163.576 Base-Backbone interact. energy: -1.592 local terms energy: -206.598715 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -48.073 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: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -603.081408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.081408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.081408 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -174.723 Base-Backbone interact. energy: -1.481 local terms energy: -224.016817 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -60.588 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -509.514164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.514164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.514164 (E_RNA) where: Base-Base interactions energy: -306.876 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.739 local terms energy: -201.899837 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -50.685 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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -513.912754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.912754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.912754 (E_RNA) where: Base-Base interactions energy: -317.377 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.365 local terms energy: -196.170242 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -46.862 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -402.717555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.717555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.717555 (E_RNA) where: Base-Base interactions energy: -249.174 where: short stacking energy: -112.700 Base-Backbone interact. energy: 0.120 local terms energy: -153.664302 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -25.030 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -224.828069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.828069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.828069 (E_RNA) where: Base-Base interactions energy: -87.688 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.106 local terms energy: -137.034779 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.926 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -196.183861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.183861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.183861 (E_RNA) where: Base-Base interactions energy: -69.198 where: short stacking energy: -45.121 Base-Backbone interact. energy: -0.353 local terms energy: -126.632968 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: 8.033 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -198.817638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.817638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.817638 (E_RNA) where: Base-Base interactions energy: -45.582 where: short stacking energy: -44.383 Base-Backbone interact. energy: -1.616 local terms energy: -151.619978 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -4.053 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -760.210303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.210303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.210303 (E_RNA) where: Base-Base interactions energy: -501.007 where: short stacking energy: -222.719 Base-Backbone interact. energy: -1.042 local terms energy: -258.161219 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -81.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -715.890309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.890309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.890309 (E_RNA) where: Base-Base interactions energy: -489.023 where: short stacking energy: -211.168 Base-Backbone interact. energy: -0.763 local terms energy: -226.104818 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -59.187 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -594.000360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.000360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000360 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.610 local terms energy: -218.283564 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -47.833 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -592.786715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.786715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.786715 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -168.386 Base-Backbone interact. energy: 0.640 local terms energy: -221.615411 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -554.104040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.104040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104040 (E_RNA) where: Base-Base interactions energy: -348.826 where: short stacking energy: -148.680 Base-Backbone interact. energy: -1.575 local terms energy: -203.703354 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -48.857 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -478.184541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.184541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.184541 (E_RNA) where: Base-Base interactions energy: -278.480 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.907 local terms energy: -198.797006 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -39.517 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: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -389.961250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.961250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.961250 (E_RNA) where: Base-Base interactions energy: -217.039 where: short stacking energy: -103.993 Base-Backbone interact. energy: -0.232 local terms energy: -172.690891 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -205.416287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.416287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.416287 (E_RNA) where: Base-Base interactions energy: -63.823 where: short stacking energy: -53.062 Base-Backbone interact. energy: 0.201 local terms energy: -141.794263 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: 11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -194.202411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.202411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.202411 (E_RNA) where: Base-Base interactions energy: -67.746 where: short stacking energy: -45.209 Base-Backbone interact. energy: 0.231 local terms energy: -126.686969 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: 7.015 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: 374 Temperature: 1.350000 Total energy: -205.832422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.832422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.832422 (E_RNA) where: Base-Base interactions energy: -71.826 where: short stacking energy: -59.182 Base-Backbone interact. energy: -0.874 local terms energy: -133.132419 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: 3.941 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -760.799892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.799892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.799892 (E_RNA) where: Base-Base interactions energy: -510.246 where: short stacking energy: -221.896 Base-Backbone interact. energy: 0.196 local terms energy: -250.750286 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -76.366 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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -724.984706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.984706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.984706 (E_RNA) where: Base-Base interactions energy: -480.150 where: short stacking energy: -212.424 Base-Backbone interact. energy: -1.582 local terms energy: -243.251869 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -63.617 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -588.651043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.651043 (E_RNA) where: Base-Base interactions energy: -378.502 where: short stacking energy: -169.885 Base-Backbone interact. energy: 0.664 local terms energy: -210.813731 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.438274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438274 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -168.134 Base-Backbone interact. energy: 4.165 local terms energy: -210.365995 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -55.648 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -538.994955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.994955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.994955 (E_RNA) where: Base-Base interactions energy: -352.956 where: short stacking energy: -137.318 Base-Backbone interact. energy: 0.909 local terms energy: -186.948196 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -33.875 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: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -499.227076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.227076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.227076 (E_RNA) where: Base-Base interactions energy: -318.466 where: short stacking energy: -162.081 Base-Backbone interact. energy: -1.521 local terms energy: -179.239960 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -43.642 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -389.259144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.259144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.259144 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.680 local terms energy: -148.488621 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -24.757 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -250.210112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.210112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.210112 (E_RNA) where: Base-Base interactions energy: -93.701 where: short stacking energy: -65.503 Base-Backbone interact. energy: 1.027 local terms energy: -157.535931 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -203.005285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.005285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.005285 (E_RNA) where: Base-Base interactions energy: -76.959 where: short stacking energy: -54.980 Base-Backbone interact. energy: 0.195 local terms energy: -126.241286 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -18.331 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: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -202.002453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.002453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.002453 (E_RNA) where: Base-Base interactions energy: -78.037 where: short stacking energy: -52.592 Base-Backbone interact. energy: -0.546 local terms energy: -123.419955 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: 12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -754.452401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.452401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.452401 (E_RNA) where: Base-Base interactions energy: -507.885 where: short stacking energy: -229.489 Base-Backbone interact. energy: -0.911 local terms energy: -245.656025 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -75.403 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -742.464703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.464703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.464703 (E_RNA) where: Base-Base interactions energy: -507.940 where: short stacking energy: -213.333 Base-Backbone interact. energy: 0.396 local terms energy: -234.921326 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -605.402883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402883 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -165.330 Base-Backbone interact. energy: -1.302 local terms energy: -215.665614 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -565.079271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.079271 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -157.227 Base-Backbone interact. energy: -1.766 local terms energy: -192.223763 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -46.677 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -505.068882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.068882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.068882 (E_RNA) where: Base-Base interactions energy: -315.333 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.677 local terms energy: -189.058409 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -45.864 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -529.423030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.423030 (E_RNA) where: Base-Base interactions energy: -329.019 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.823 local terms energy: -199.580687 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -405.481316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.481316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.481316 (E_RNA) where: Base-Base interactions energy: -249.356 where: short stacking energy: -95.429 Base-Backbone interact. energy: 0.626 local terms energy: -156.751145 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -217.088027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.088027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.088027 (E_RNA) where: Base-Base interactions energy: -74.879 where: short stacking energy: -51.420 Base-Backbone interact. energy: 1.254 local terms energy: -143.462801 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: 3.793 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -192.926071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.926071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.926071 (E_RNA) where: Base-Base interactions energy: -57.520 where: short stacking energy: -45.309 Base-Backbone interact. energy: -1.571 local terms energy: -133.835392 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: 7.296 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -189.720158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.720158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.720158 (E_RNA) where: Base-Base interactions energy: -62.093 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.573 local terms energy: -127.054046 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: 9.151 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -754.089287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.089287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.089287 (E_RNA) where: Base-Base interactions energy: -498.696 where: short stacking energy: -213.693 Base-Backbone interact. energy: -0.534 local terms energy: -254.859364 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -77.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -745.200519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.200519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.200519 (E_RNA) where: Base-Base interactions energy: -503.491 where: short stacking energy: -212.545 Base-Backbone interact. energy: -1.713 local terms energy: -239.996324 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -632.428290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.428290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.428290 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.680 local terms energy: -243.205975 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -589.641485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.641485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641485 (E_RNA) where: Base-Base interactions energy: -374.053 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.141 local terms energy: -215.447093 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -473.175008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.175008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.175008 (E_RNA) where: Base-Base interactions energy: -276.429 where: short stacking energy: -137.192 Base-Backbone interact. energy: 0.470 local terms energy: -197.216844 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -32.695 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: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -525.406991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.406991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.406991 (E_RNA) where: Base-Base interactions energy: -327.568 where: short stacking energy: -150.487 Base-Backbone interact. energy: 2.619 local terms energy: -200.458158 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -402.373828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.373828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.373828 (E_RNA) where: Base-Base interactions energy: -251.402 where: short stacking energy: -94.786 Base-Backbone interact. energy: -2.133 local terms energy: -148.838900 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -225.782196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.782196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.782196 (E_RNA) where: Base-Base interactions energy: -92.567 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.396 local terms energy: -132.819657 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -3.909 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -196.523715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.523715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.523715 (E_RNA) where: Base-Base interactions energy: -68.804 where: short stacking energy: -60.441 Base-Backbone interact. energy: 0.646 local terms energy: -128.365765 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: 8.715 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -180.763418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.763418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.763418 (E_RNA) where: Base-Base interactions energy: -59.888 where: short stacking energy: -39.112 Base-Backbone interact. energy: -0.388 local terms energy: -120.487400 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: 6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -747.122767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.122767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.122767 (E_RNA) where: Base-Base interactions energy: -493.351 where: short stacking energy: -212.969 Base-Backbone interact. energy: -1.449 local terms energy: -252.322936 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -73.947 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -719.832232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.832232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.832232 (E_RNA) where: Base-Base interactions energy: -476.437 where: short stacking energy: -211.680 Base-Backbone interact. energy: -1.043 local terms energy: -242.352943 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -69.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -609.255337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.255337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.255337 (E_RNA) where: Base-Base interactions energy: -389.650 where: short stacking energy: -184.368 Base-Backbone interact. energy: -0.039 local terms energy: -219.566888 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -583.868020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.868020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.868020 (E_RNA) where: Base-Base interactions energy: -366.928 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.300 local terms energy: -216.640298 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -49.431 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -546.503767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.503767 (E_RNA) where: Base-Base interactions energy: -338.046 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.536 local terms energy: -207.921621 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -46.940 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: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -476.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.574312 (E_RNA) where: Base-Base interactions energy: -297.594 where: short stacking energy: -142.470 Base-Backbone interact. energy: 2.589 local terms energy: -181.569420 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -29.218 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: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -414.957754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.957754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.957754 (E_RNA) where: Base-Base interactions energy: -251.779 where: short stacking energy: -101.623 Base-Backbone interact. energy: -0.528 local terms energy: -162.651144 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -15.532 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: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -220.149546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.149546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.149546 (E_RNA) where: Base-Base interactions energy: -91.255 where: short stacking energy: -63.246 Base-Backbone interact. energy: -2.887 local terms energy: -126.008050 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: 6.704 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: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -206.769329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.769329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.769329 (E_RNA) where: Base-Base interactions energy: -82.200 where: short stacking energy: -52.492 Base-Backbone interact. energy: 0.848 local terms energy: -125.417065 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: 4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -188.158364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.158364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.158364 (E_RNA) where: Base-Base interactions energy: -64.374 where: short stacking energy: -55.959 Base-Backbone interact. energy: 0.010 local terms energy: -123.793883 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: 6.852 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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -760.827881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.827881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.827881 (E_RNA) where: Base-Base interactions energy: -511.667 where: short stacking energy: -223.854 Base-Backbone interact. energy: -2.609 local terms energy: -246.551949 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -78.280 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -727.757213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.757213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.757213 (E_RNA) where: Base-Base interactions energy: -488.778 where: short stacking energy: -198.896 Base-Backbone interact. energy: -0.976 local terms energy: -238.002694 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -71.001 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -614.404532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.404532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.404532 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -182.064 Base-Backbone interact. energy: 0.513 local terms energy: -218.363253 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -60.177 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -585.233529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.233529 (E_RNA) where: Base-Base interactions energy: -374.017 where: short stacking energy: -181.127 Base-Backbone interact. energy: -0.333 local terms energy: -210.883957 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -547.359264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.359264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.359264 (E_RNA) where: Base-Base interactions energy: -349.786 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.789 local terms energy: -196.783583 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -459.431787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.431787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.431787 (E_RNA) where: Base-Base interactions energy: -271.381 where: short stacking energy: -128.048 Base-Backbone interact. energy: -1.776 local terms energy: -186.275275 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -440.060468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.060468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.060468 (E_RNA) where: Base-Base interactions energy: -256.499 where: short stacking energy: -113.161 Base-Backbone interact. energy: -1.319 local terms energy: -182.242837 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -226.620619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.620619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.620619 (E_RNA) where: Base-Base interactions energy: -94.139 where: short stacking energy: -63.829 Base-Backbone interact. energy: -0.072 local terms energy: -132.409627 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: 8.701 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -192.452090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.452090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.452090 (E_RNA) where: Base-Base interactions energy: -61.782 where: short stacking energy: -54.371 Base-Backbone interact. energy: -0.603 local terms energy: -130.066798 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -191.855931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.855931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.855931 (E_RNA) where: Base-Base interactions energy: -65.191 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.757 local terms energy: -125.907407 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: 0.825 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -740.011844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.011844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.011844 (E_RNA) where: Base-Base interactions energy: -494.224 where: short stacking energy: -210.540 Base-Backbone interact. energy: -1.379 local terms energy: -244.408914 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -64.834 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -737.657864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.657864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.657864 (E_RNA) where: Base-Base interactions energy: -487.037 where: short stacking energy: -215.483 Base-Backbone interact. energy: -0.405 local terms energy: -250.215482 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -75.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -575.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865627 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -167.388 Base-Backbone interact. energy: -1.162 local terms energy: -204.087369 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -576.579810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579810 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -158.272 Base-Backbone interact. energy: 0.802 local terms energy: -196.050317 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -54.423 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -558.815906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.815906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815906 (E_RNA) where: Base-Base interactions energy: -360.511 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.440 local terms energy: -197.864529 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.097 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -490.104782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.104782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104782 (E_RNA) where: Base-Base interactions energy: -299.687 where: short stacking energy: -135.899 Base-Backbone interact. energy: 2.476 local terms energy: -192.894476 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -47.912 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -426.021203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.021203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.021203 (E_RNA) where: Base-Base interactions energy: -244.951 where: short stacking energy: -122.231 Base-Backbone interact. energy: -1.151 local terms energy: -179.919344 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -234.062900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.062900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.062900 (E_RNA) where: Base-Base interactions energy: -83.302 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.569 local terms energy: -150.192324 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -26.753 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -215.132225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.132225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.132225 (E_RNA) where: Base-Base interactions energy: -72.816 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.145 local terms energy: -142.171953 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: 8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -185.273140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.273140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.273140 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -32.285 Base-Backbone interact. energy: 3.993 local terms energy: -140.672307 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: 10.144 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -725.348352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.348352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.348352 (E_RNA) where: Base-Base interactions energy: -487.150 where: short stacking energy: -207.922 Base-Backbone interact. energy: -0.455 local terms energy: -237.743718 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -67.052 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: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -739.137597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.137597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.137597 (E_RNA) where: Base-Base interactions energy: -489.348 where: short stacking energy: -226.789 Base-Backbone interact. energy: 3.097 local terms energy: -252.886494 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -37.842 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -577.906642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906642 (E_RNA) where: Base-Base interactions energy: -359.026 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.190 local terms energy: -218.690769 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -44.111 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -580.895850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895850 (E_RNA) where: Base-Base interactions energy: -374.055 where: short stacking energy: -168.917 Base-Backbone interact. energy: -1.332 local terms energy: -205.508413 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -43.547 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -560.008763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.008763 (E_RNA) where: Base-Base interactions energy: -350.535 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.894 local terms energy: -208.579187 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -31.408 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -467.069301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.069301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069301 (E_RNA) where: Base-Base interactions energy: -288.320 where: short stacking energy: -149.123 Base-Backbone interact. energy: 0.615 local terms energy: -179.364560 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -35.340 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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -465.493680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.493680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.493680 (E_RNA) where: Base-Base interactions energy: -297.072 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.772 local terms energy: -167.649568 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -243.804678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.804678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.804678 (E_RNA) where: Base-Base interactions energy: -107.812 where: short stacking energy: -66.890 Base-Backbone interact. energy: -1.527 local terms energy: -134.466143 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -199.907096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.907096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.907096 (E_RNA) where: Base-Base interactions energy: -71.982 where: short stacking energy: -55.697 Base-Backbone interact. energy: -2.335 local terms energy: -125.589651 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: 6.033 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -185.791107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.791107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.791107 (E_RNA) where: Base-Base interactions energy: -63.497 where: short stacking energy: -46.755 Base-Backbone interact. energy: -0.012 local terms energy: -122.281946 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: 14.192 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -756.455809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.455809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.455809 (E_RNA) where: Base-Base interactions energy: -511.008 where: short stacking energy: -221.066 Base-Backbone interact. energy: -0.506 local terms energy: -244.942264 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -71.788 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -698.735738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.735738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.735738 (E_RNA) where: Base-Base interactions energy: -473.815 where: short stacking energy: -203.952 Base-Backbone interact. energy: -1.590 local terms energy: -223.330123 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -597.087590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.087590 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.454 local terms energy: -226.359176 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -520.108754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.108754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.108754 (E_RNA) where: Base-Base interactions energy: -319.456 where: short stacking energy: -156.331 Base-Backbone interact. energy: -1.165 local terms energy: -199.487980 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -575.991052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991052 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -152.206 Base-Backbone interact. energy: 0.370 local terms energy: -200.026690 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -44.032 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -469.080695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.080695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.080695 (E_RNA) where: Base-Base interactions energy: -281.225 where: short stacking energy: -130.658 Base-Backbone interact. energy: -1.047 local terms energy: -186.808515 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -34.638 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: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -452.687043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.687043 (E_RNA) where: Base-Base interactions energy: -266.005 where: short stacking energy: -108.513 Base-Backbone interact. energy: -3.098 local terms energy: -183.583496 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -241.484872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.484872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.484872 (E_RNA) where: Base-Base interactions energy: -108.899 where: short stacking energy: -70.970 Base-Backbone interact. energy: 5.198 local terms energy: -137.783647 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -0.742 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -228.162424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.162424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.162424 (E_RNA) where: Base-Base interactions energy: -91.234 where: short stacking energy: -60.826 Base-Backbone interact. energy: 0.563 local terms energy: -137.491096 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -191.836825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.836825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.836825 (E_RNA) where: Base-Base interactions energy: -83.779 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.377 local terms energy: -107.681184 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -2.302 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -741.441377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.441377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.441377 (E_RNA) where: Base-Base interactions energy: -496.427 where: short stacking energy: -214.717 Base-Backbone interact. energy: -1.522 local terms energy: -243.492615 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -71.182 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -697.246509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.246509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.246509 (E_RNA) where: Base-Base interactions energy: -454.999 where: short stacking energy: -195.009 Base-Backbone interact. energy: 0.122 local terms energy: -242.368894 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -596.498893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498893 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -166.200 Base-Backbone interact. energy: -1.178 local terms energy: -193.445907 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -46.958 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -534.561221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.561221 (E_RNA) where: Base-Base interactions energy: -327.174 where: short stacking energy: -151.611 Base-Backbone interact. energy: 2.160 local terms energy: -209.547237 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -40.813 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -531.300243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300243 (E_RNA) where: Base-Base interactions energy: -337.514 where: short stacking energy: -143.585 Base-Backbone interact. energy: -1.162 local terms energy: -192.624123 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -469.609178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.609178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.609178 (E_RNA) where: Base-Base interactions energy: -269.334 where: short stacking energy: -122.524 Base-Backbone interact. energy: 0.294 local terms energy: -200.569600 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -392.873231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873231 (E_RNA) where: Base-Base interactions energy: -233.488 where: short stacking energy: -107.951 Base-Backbone interact. energy: 0.770 local terms energy: -160.155958 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -26.421 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -240.054196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.054196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.054196 (E_RNA) where: Base-Base interactions energy: -92.067 where: short stacking energy: -63.879 Base-Backbone interact. energy: -0.411 local terms energy: -147.576873 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -212.443233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.443233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.443233 (E_RNA) where: Base-Base interactions energy: -86.898 where: short stacking energy: -56.115 Base-Backbone interact. energy: -1.532 local terms energy: -124.012723 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -193.108212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.108212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.108212 (E_RNA) where: Base-Base interactions energy: -72.853 where: short stacking energy: -54.389 Base-Backbone interact. energy: -2.702 local terms energy: -117.553114 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -8.499 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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -743.783898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.783898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.783898 (E_RNA) where: Base-Base interactions energy: -496.151 where: short stacking energy: -225.183 Base-Backbone interact. energy: -0.209 local terms energy: -247.423646 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -36.023 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -699.153677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.153677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.153677 (E_RNA) where: Base-Base interactions energy: -472.745 where: short stacking energy: -205.801 Base-Backbone interact. energy: -0.824 local terms energy: -225.584731 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -59.903 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -593.128809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.128809 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -158.912 Base-Backbone interact. energy: -1.310 local terms energy: -212.107349 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -532.897547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.897547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897547 (E_RNA) where: Base-Base interactions energy: -326.338 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.696 local terms energy: -205.863046 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -47.730 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -551.105266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.105266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105266 (E_RNA) where: Base-Base interactions energy: -353.745 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.719 local terms energy: -196.641628 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -45.700 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -485.348370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.348370 (E_RNA) where: Base-Base interactions energy: -296.880 where: short stacking energy: -124.721 Base-Backbone interact. energy: -0.255 local terms energy: -188.213309 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -382.694498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.694498 (E_RNA) where: Base-Base interactions energy: -215.081 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.107 local terms energy: -167.506855 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -16.376 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: 384 Temperature: 1.250000 Total energy: -217.820212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.820212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.820212 (E_RNA) where: Base-Base interactions energy: -66.080 where: short stacking energy: -52.599 Base-Backbone interact. energy: 2.418 local terms energy: -154.157746 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -201.330004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.330004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.330004 (E_RNA) where: Base-Base interactions energy: -73.711 where: short stacking energy: -53.239 Base-Backbone interact. energy: -0.471 local terms energy: -127.147828 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -203.098314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.098314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.098314 (E_RNA) where: Base-Base interactions energy: -59.956 where: short stacking energy: -52.271 Base-Backbone interact. energy: -0.095 local terms energy: -143.047945 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -5.748 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -760.939322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.939322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.939322 (E_RNA) where: Base-Base interactions energy: -502.472 where: short stacking energy: -224.100 Base-Backbone interact. energy: -0.922 local terms energy: -257.545551 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -75.485 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -699.429099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.429099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.429099 (E_RNA) where: Base-Base interactions energy: -462.480 where: short stacking energy: -195.531 Base-Backbone interact. energy: -1.084 local terms energy: -235.864822 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -63.651 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -573.642267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642267 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -158.565 Base-Backbone interact. energy: 0.019 local terms energy: -207.091918 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -39.656 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -571.856267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.856267 (E_RNA) where: Base-Base interactions energy: -359.703 where: short stacking energy: -140.317 Base-Backbone interact. energy: -1.106 local terms energy: -211.047051 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -514.749257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.749257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.749257 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.727 local terms energy: -190.218765 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -480.534787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.534787 (E_RNA) where: Base-Base interactions energy: -288.575 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.753 local terms energy: -191.207068 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -36.277 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -370.204604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.204604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.204604 (E_RNA) where: Base-Base interactions energy: -195.379 where: short stacking energy: -110.659 Base-Backbone interact. energy: 0.036 local terms energy: -174.861094 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -221.974296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.974296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.974296 (E_RNA) where: Base-Base interactions energy: -74.718 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.676 local terms energy: -146.579927 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -3.613 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -203.722689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.722689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.722689 (E_RNA) where: Base-Base interactions energy: -62.834 where: short stacking energy: -45.549 Base-Backbone interact. energy: -1.186 local terms energy: -139.702341 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -191.673811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.673811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.673811 (E_RNA) where: Base-Base interactions energy: -62.987 where: short stacking energy: -47.710 Base-Backbone interact. energy: -0.416 local terms energy: -128.270413 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -714.666893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.666893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.666893 (E_RNA) where: Base-Base interactions energy: -478.951 where: short stacking energy: -194.270 Base-Backbone interact. energy: -1.090 local terms energy: -234.625383 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -66.763 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -747.517152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.517152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.517152 (E_RNA) where: Base-Base interactions energy: -509.037 where: short stacking energy: -222.809 Base-Backbone interact. energy: 0.927 local terms energy: -239.407375 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -77.028 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -602.516204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.516204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516204 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -176.687 Base-Backbone interact. energy: -1.312 local terms energy: -218.209616 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -47.281 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: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -569.075960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.075960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.075960 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -137.729 Base-Backbone interact. energy: -2.865 local terms energy: -206.002936 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -44.168 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -529.045623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.045623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.045623 (E_RNA) where: Base-Base interactions energy: -343.671 where: short stacking energy: -160.164 Base-Backbone interact. energy: 1.610 local terms energy: -186.984402 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -43.137 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -470.590264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.590264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590264 (E_RNA) where: Base-Base interactions energy: -267.444 where: short stacking energy: -133.653 Base-Backbone interact. energy: 1.188 local terms energy: -204.334244 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -362.349153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.349153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.349153 (E_RNA) where: Base-Base interactions energy: -193.926 where: short stacking energy: -98.337 Base-Backbone interact. energy: -1.123 local terms energy: -167.299586 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -17.540 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -211.460338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.460338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.460338 (E_RNA) where: Base-Base interactions energy: -88.163 where: short stacking energy: -69.581 Base-Backbone interact. energy: -0.637 local terms energy: -122.660380 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: 0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -195.588583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.588583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.588583 (E_RNA) where: Base-Base interactions energy: -59.076 where: short stacking energy: -40.470 Base-Backbone interact. energy: 0.667 local terms energy: -137.179479 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: 4.275 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -183.870034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.870034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.870034 (E_RNA) where: Base-Base interactions energy: -58.282 where: short stacking energy: -37.230 Base-Backbone interact. energy: -0.925 local terms energy: -124.663238 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: 3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -735.427604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.427604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.427604 (E_RNA) where: Base-Base interactions energy: -494.282 where: short stacking energy: -214.721 Base-Backbone interact. energy: -0.254 local terms energy: -240.892151 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -68.536 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -728.944153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.944153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.944153 (E_RNA) where: Base-Base interactions energy: -497.595 where: short stacking energy: -211.150 Base-Backbone interact. energy: 2.420 local terms energy: -233.768778 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -73.834 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -574.700133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.700133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.700133 (E_RNA) where: Base-Base interactions energy: -360.222 where: short stacking energy: -167.215 Base-Backbone interact. energy: -2.492 local terms energy: -211.986196 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -553.358240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.358240 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -172.532 Base-Backbone interact. energy: 0.167 local terms energy: -214.786626 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -49.510 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -566.310889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.310889 (E_RNA) where: Base-Base interactions energy: -361.832 where: short stacking energy: -134.397 Base-Backbone interact. energy: -1.241 local terms energy: -203.237838 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -506.224639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.224639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.224639 (E_RNA) where: Base-Base interactions energy: -314.630 where: short stacking energy: -154.843 Base-Backbone interact. energy: -1.006 local terms energy: -190.588555 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -47.185 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: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -349.366725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.366725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.366725 (E_RNA) where: Base-Base interactions energy: -173.814 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.565 local terms energy: -174.987842 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -13.747 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: 387 Temperature: 1.250000 Total energy: -228.993387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.993387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.993387 (E_RNA) where: Base-Base interactions energy: -104.248 where: short stacking energy: -71.440 Base-Backbone interact. energy: -0.741 local terms energy: -124.003856 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -0.004 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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -199.825002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.825002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.825002 (E_RNA) where: Base-Base interactions energy: -71.088 where: short stacking energy: -43.498 Base-Backbone interact. energy: 2.061 local terms energy: -130.797969 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: 6.878 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -192.226702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.226702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.226702 (E_RNA) where: Base-Base interactions energy: -69.955 where: short stacking energy: -60.326 Base-Backbone interact. energy: -2.562 local terms energy: -119.709642 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: 0.939 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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -753.303444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.303444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.303444 (E_RNA) where: Base-Base interactions energy: -503.308 where: short stacking energy: -227.971 Base-Backbone interact. energy: -0.926 local terms energy: -249.069349 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -76.823 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -743.281613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.281613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.281613 (E_RNA) where: Base-Base interactions energy: -492.509 where: short stacking energy: -204.658 Base-Backbone interact. energy: -0.601 local terms energy: -250.171365 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -29.820 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -587.455206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.455206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455206 (E_RNA) where: Base-Base interactions energy: -371.240 where: short stacking energy: -175.737 Base-Backbone interact. energy: -1.200 local terms energy: -215.015146 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -51.141 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -518.604556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604556 (E_RNA) where: Base-Base interactions energy: -319.674 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.108 local terms energy: -198.822938 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -540.843857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.843857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.843857 (E_RNA) where: Base-Base interactions energy: -356.649 where: short stacking energy: -142.454 Base-Backbone interact. energy: -2.875 local terms energy: -181.319619 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -36.922 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -510.485873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.485873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.485873 (E_RNA) where: Base-Base interactions energy: -305.004 where: short stacking energy: -144.425 Base-Backbone interact. energy: 0.799 local terms energy: -206.280731 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -47.168 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -342.929991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.929991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.929991 (E_RNA) where: Base-Base interactions energy: -182.104 where: short stacking energy: -101.387 Base-Backbone interact. energy: 1.448 local terms energy: -162.273497 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -234.738820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.738820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.738820 (E_RNA) where: Base-Base interactions energy: -100.758 where: short stacking energy: -79.487 Base-Backbone interact. energy: -0.546 local terms energy: -133.435201 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -9.890 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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -268.611718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.611718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.611718 (E_RNA) where: Base-Base interactions energy: -122.760 where: short stacking energy: -72.775 Base-Backbone interact. energy: -0.646 local terms energy: -145.204770 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -1.420 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: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -202.126390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.126390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.126390 (E_RNA) where: Base-Base interactions energy: -84.021 where: short stacking energy: -45.230 Base-Backbone interact. energy: -0.410 local terms energy: -117.694837 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.449 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -748.257641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.257641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.257641 (E_RNA) where: Base-Base interactions energy: -498.272 where: short stacking energy: -218.851 Base-Backbone interact. energy: -0.891 local terms energy: -249.094829 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -71.480 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: 389 Temperature: 0.950000 Total energy: -724.691768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.691768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.691768 (E_RNA) where: Base-Base interactions energy: -485.016 where: short stacking energy: -201.188 Base-Backbone interact. energy: -1.135 local terms energy: -238.540428 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -67.111 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: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -579.399040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399040 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.693 local terms energy: -193.517771 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -35.127 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -527.004660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.004660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.004660 (E_RNA) where: Base-Base interactions energy: -317.939 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.595 local terms energy: -208.470698 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -561.438635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.438635 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.888 local terms energy: -193.506597 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -32.434 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -389.738085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.738085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.738085 (E_RNA) where: Base-Base interactions energy: -218.895 where: short stacking energy: -111.345 Base-Backbone interact. energy: 1.176 local terms energy: -172.018237 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -24.247 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -484.457834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.457834 (E_RNA) where: Base-Base interactions energy: -306.927 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.389 local terms energy: -177.141764 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -287.828379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.828379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.828379 (E_RNA) where: Base-Base interactions energy: -132.096 where: short stacking energy: -76.587 Base-Backbone interact. energy: -0.568 local terms energy: -155.164957 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -10.590 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -195.250221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.250221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.250221 (E_RNA) where: Base-Base interactions energy: -64.304 where: short stacking energy: -53.782 Base-Backbone interact. energy: -1.134 local terms energy: -129.811850 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: 3.898 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -184.078888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.078888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.078888 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -26.562 Base-Backbone interact. energy: -0.542 local terms energy: -141.327938 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -28.926 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -738.217092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.217092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.217092 (E_RNA) where: Base-Base interactions energy: -493.472 where: short stacking energy: -221.903 Base-Backbone interact. energy: -0.223 local terms energy: -244.521723 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -71.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -728.840535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.840535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.840535 (E_RNA) where: Base-Base interactions energy: -486.723 where: short stacking energy: -214.486 Base-Backbone interact. energy: -1.892 local terms energy: -240.224869 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -67.084 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -585.256771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.256771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256771 (E_RNA) where: Base-Base interactions energy: -376.483 where: short stacking energy: -165.124 Base-Backbone interact. energy: -1.066 local terms energy: -207.707460 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -551.723626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.723626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.723626 (E_RNA) where: Base-Base interactions energy: -343.749 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.393 local terms energy: -207.581643 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -42.321 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -599.622909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.622909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622909 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -150.955 Base-Backbone interact. energy: -1.317 local terms energy: -191.513597 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -48.876 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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -374.558200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.558200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.558200 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.748 local terms energy: -174.373379 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -466.839896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.839896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.839896 (E_RNA) where: Base-Base interactions energy: -282.877 where: short stacking energy: -133.390 Base-Backbone interact. energy: -2.417 local terms energy: -181.545892 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -32.024 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -277.070070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.070070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.070070 (E_RNA) where: Base-Base interactions energy: -133.482 where: short stacking energy: -78.343 Base-Backbone interact. energy: -0.322 local terms energy: -143.266251 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -6.780 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: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -231.730118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.730118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.730118 (E_RNA) where: Base-Base interactions energy: -106.110 where: short stacking energy: -63.210 Base-Backbone interact. energy: 2.575 local terms energy: -128.195765 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: 4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -207.602950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.602950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.602950 (E_RNA) where: Base-Base interactions energy: -89.181 where: short stacking energy: -51.890 Base-Backbone interact. energy: -0.322 local terms energy: -118.100488 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -13.007 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -742.582711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.582711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.582711 (E_RNA) where: Base-Base interactions energy: -486.977 where: short stacking energy: -210.721 Base-Backbone interact. energy: -0.644 local terms energy: -254.961769 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -74.767 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: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -714.701899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.701899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.701899 (E_RNA) where: Base-Base interactions energy: -470.495 where: short stacking energy: -204.174 Base-Backbone interact. energy: 0.100 local terms energy: -244.307257 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -63.870 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -579.409162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.409162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409162 (E_RNA) where: Base-Base interactions energy: -383.749 where: short stacking energy: -161.031 Base-Backbone interact. energy: -2.365 local terms energy: -193.295456 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -583.491361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.491361 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -142.539 Base-Backbone interact. energy: 1.553 local terms energy: -190.363792 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -512.902558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.902558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.902558 (E_RNA) where: Base-Base interactions energy: -309.952 where: short stacking energy: -150.726 Base-Backbone interact. energy: 0.157 local terms energy: -203.107533 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -40.106 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: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -492.983424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.983424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.983424 (E_RNA) where: Base-Base interactions energy: -312.704 where: short stacking energy: -156.953 Base-Backbone interact. energy: 1.613 local terms energy: -181.892747 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -40.321 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -338.512979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.512979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.512979 (E_RNA) where: Base-Base interactions energy: -166.307 where: short stacking energy: -86.255 Base-Backbone interact. energy: 1.645 local terms energy: -173.850494 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -286.904503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.904503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.904503 (E_RNA) where: Base-Base interactions energy: -132.635 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.850 local terms energy: -153.419597 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -11.331 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -216.749601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.749601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.749601 (E_RNA) where: Base-Base interactions energy: -89.026 where: short stacking energy: -56.538 Base-Backbone interact. energy: -0.304 local terms energy: -127.419571 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: 5.641 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: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -196.276604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.276604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.276604 (E_RNA) where: Base-Base interactions energy: -51.933 where: short stacking energy: -45.421 Base-Backbone interact. energy: -0.559 local terms energy: -143.784528 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -25.864 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -726.050634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.050634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.050634 (E_RNA) where: Base-Base interactions energy: -482.992 where: short stacking energy: -207.087 Base-Backbone interact. energy: -0.631 local terms energy: -242.427919 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -736.498383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.498383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.498383 (E_RNA) where: Base-Base interactions energy: -484.093 where: short stacking energy: -199.330 Base-Backbone interact. energy: -0.810 local terms energy: -251.595282 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -66.790 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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -591.055736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055736 (E_RNA) where: Base-Base interactions energy: -390.162 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.356 local terms energy: -200.537613 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -572.627721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627721 (E_RNA) where: Base-Base interactions energy: -374.635 where: short stacking energy: -153.244 Base-Backbone interact. energy: 2.370 local terms energy: -200.362734 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.987 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: 392 Temperature: 1.100000 Total energy: -534.872149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.872149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.872149 (E_RNA) where: Base-Base interactions energy: -333.257 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.397 local terms energy: -201.218161 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -39.038 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -475.457406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.457406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.457406 (E_RNA) where: Base-Base interactions energy: -283.405 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.523 local terms energy: -191.529999 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -36.411 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -359.357103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.357103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.357103 (E_RNA) where: Base-Base interactions energy: -193.622 where: short stacking energy: -104.613 Base-Backbone interact. energy: -1.588 local terms energy: -164.147360 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -277.147250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.147250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.147250 (E_RNA) where: Base-Base interactions energy: -139.945 where: short stacking energy: -77.192 Base-Backbone interact. energy: -0.749 local terms energy: -136.453161 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -0.760 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -205.979406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.979406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.979406 (E_RNA) where: Base-Base interactions energy: -85.594 where: short stacking energy: -67.194 Base-Backbone interact. energy: -0.919 local terms energy: -119.466631 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -0.064 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -198.025049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.025049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.025049 (E_RNA) where: Base-Base interactions energy: -58.129 where: short stacking energy: -56.889 Base-Backbone interact. energy: -0.512 local terms energy: -139.384621 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: 1.457 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -745.922614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.922614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.922614 (E_RNA) where: Base-Base interactions energy: -507.089 where: short stacking energy: -219.588 Base-Backbone interact. energy: -1.080 local terms energy: -237.753770 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -725.140860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.140860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.140860 (E_RNA) where: Base-Base interactions energy: -488.488 where: short stacking energy: -206.528 Base-Backbone interact. energy: -0.999 local terms energy: -235.653915 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -69.768 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -588.689955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.689955 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -157.454 Base-Backbone interact. energy: -1.057 local terms energy: -210.937379 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -43.328 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: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -568.663228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.663228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663228 (E_RNA) where: Base-Base interactions energy: -363.173 where: short stacking energy: -150.441 Base-Backbone interact. energy: -1.015 local terms energy: -204.474735 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -499.881680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.881680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.881680 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -136.089 Base-Backbone interact. energy: -1.552 local terms energy: -170.696594 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -33.481 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: 393 Temperature: 1.150000 Total energy: -464.421373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.421373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.421373 (E_RNA) where: Base-Base interactions energy: -281.051 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.956 local terms energy: -182.414302 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -26.760 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -360.400425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.400425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.400425 (E_RNA) where: Base-Base interactions energy: -197.168 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.478 local terms energy: -162.754071 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -24.731 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -287.562961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.562961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.562961 (E_RNA) where: Base-Base interactions energy: -133.381 where: short stacking energy: -70.774 Base-Backbone interact. energy: -0.200 local terms energy: -153.981292 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -9.804 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -203.675419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.675419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.675419 (E_RNA) where: Base-Base interactions energy: -61.531 where: short stacking energy: -56.940 Base-Backbone interact. energy: -1.067 local terms energy: -141.077841 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: 3.199 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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -176.199569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.199569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.199569 (E_RNA) where: Base-Base interactions energy: -64.791 where: short stacking energy: -47.585 Base-Backbone interact. energy: 0.213 local terms energy: -111.621478 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: 7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -737.083250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.083250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.083250 (E_RNA) where: Base-Base interactions energy: -487.777 where: short stacking energy: -206.012 Base-Backbone interact. energy: -0.768 local terms energy: -248.538398 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -719.978826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.978826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.978826 (E_RNA) where: Base-Base interactions energy: -476.873 where: short stacking energy: -215.984 Base-Backbone interact. energy: -0.676 local terms energy: -242.430257 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -71.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -588.551190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551190 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -141.474 Base-Backbone interact. energy: 1.343 local terms energy: -208.362134 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -544.077545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.077545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077545 (E_RNA) where: Base-Base interactions energy: -361.404 where: short stacking energy: -154.859 Base-Backbone interact. energy: 6.999 local terms energy: -189.672600 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -508.679006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.679006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.679006 (E_RNA) where: Base-Base interactions energy: -307.788 where: short stacking energy: -146.393 Base-Backbone interact. energy: -1.439 local terms energy: -199.451697 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -41.761 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: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -459.715714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.715714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.715714 (E_RNA) where: Base-Base interactions energy: -258.311 where: short stacking energy: -136.021 Base-Backbone interact. energy: 0.037 local terms energy: -201.441155 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -39.065 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -309.176945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.176945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.176945 (E_RNA) where: Base-Base interactions energy: -159.476 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.539 local terms energy: -149.162620 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -10.409 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -330.960258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.960258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.960258 (E_RNA) where: Base-Base interactions energy: -195.930 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.150 local terms energy: -134.881151 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -227.675122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.675122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.675122 (E_RNA) where: Base-Base interactions energy: -83.175 where: short stacking energy: -71.402 Base-Backbone interact. energy: -1.322 local terms energy: -143.177839 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -4.312 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -199.585921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.585921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.585921 (E_RNA) where: Base-Base interactions energy: -68.163 where: short stacking energy: -42.357 Base-Backbone interact. energy: 0.765 local terms energy: -132.187373 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: 1.033 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -717.688496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.688496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.688496 (E_RNA) where: Base-Base interactions energy: -478.501 where: short stacking energy: -197.066 Base-Backbone interact. energy: -1.011 local terms energy: -238.176416 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -66.964 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: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -729.828914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.828914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.828914 (E_RNA) where: Base-Base interactions energy: -482.075 where: short stacking energy: -207.426 Base-Backbone interact. energy: -0.711 local terms energy: -247.043305 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -629.487954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.487954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.487954 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -174.380 Base-Backbone interact. energy: -1.372 local terms energy: -201.848645 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -518.727876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.727876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.727876 (E_RNA) where: Base-Base interactions energy: -311.960 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.953 local terms energy: -205.815264 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -32.434 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -533.237165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.237165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237165 (E_RNA) where: Base-Base interactions energy: -349.201 where: short stacking energy: -154.231 Base-Backbone interact. energy: -4.242 local terms energy: -179.794035 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -41.542 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -457.386467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.386467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.386467 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -140.479 Base-Backbone interact. energy: -1.496 local terms energy: -185.231041 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -305.232372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.232372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.232372 (E_RNA) where: Base-Base interactions energy: -150.768 where: short stacking energy: -104.890 Base-Backbone interact. energy: 1.618 local terms energy: -156.082270 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -215.657512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.657512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.657512 (E_RNA) where: Base-Base interactions energy: -62.434 where: short stacking energy: -56.811 Base-Backbone interact. energy: 1.498 local terms energy: -154.721940 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -352.402549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.402549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.402549 (E_RNA) where: Base-Base interactions energy: -173.276 where: short stacking energy: -97.179 Base-Backbone interact. energy: -0.683 local terms energy: -178.442941 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -21.083 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -206.278976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.278976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.278976 (E_RNA) where: Base-Base interactions energy: -73.854 where: short stacking energy: -62.142 Base-Backbone interact. energy: 0.863 local terms energy: -133.288318 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -3.816 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -741.225967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.225967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.225967 (E_RNA) where: Base-Base interactions energy: -498.000 where: short stacking energy: -218.679 Base-Backbone interact. energy: -0.287 local terms energy: -242.939080 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -71.770 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -700.667804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.667804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.667804 (E_RNA) where: Base-Base interactions energy: -468.775 where: short stacking energy: -193.649 Base-Backbone interact. energy: -0.896 local terms energy: -230.997280 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -613.995546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.995546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.995546 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -166.714 Base-Backbone interact. energy: 3.321 local terms energy: -216.393737 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -50.588 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: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -516.527625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.527625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.527625 (E_RNA) where: Base-Base interactions energy: -321.359 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.763 local terms energy: -194.406092 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -47.797 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: 396 Temperature: 1.100000 Total energy: -550.097792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.097792 (E_RNA) where: Base-Base interactions energy: -345.474 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.960 local terms energy: -203.664156 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -478.065365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.065365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.065365 (E_RNA) where: Base-Base interactions energy: -292.283 where: short stacking energy: -141.751 Base-Backbone interact. energy: -0.135 local terms energy: -185.647515 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -39.515 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -362.837688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.837688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.837688 (E_RNA) where: Base-Base interactions energy: -187.120 where: short stacking energy: -101.053 Base-Backbone interact. energy: -1.176 local terms energy: -174.542330 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -21.813 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -215.614354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.614354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.614354 (E_RNA) where: Base-Base interactions energy: -79.318 where: short stacking energy: -57.168 Base-Backbone interact. energy: 2.371 local terms energy: -138.668090 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -21.124 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -338.059776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.059776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.059776 (E_RNA) where: Base-Base interactions energy: -187.672 where: short stacking energy: -96.666 Base-Backbone interact. energy: -0.575 local terms energy: -149.812072 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -192.329468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.329468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.329468 (E_RNA) where: Base-Base interactions energy: -69.312 where: short stacking energy: -49.306 Base-Backbone interact. energy: 2.899 local terms energy: -125.916422 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: 13.352 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -757.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.812935 (E_RNA) where: Base-Base interactions energy: -516.150 where: short stacking energy: -225.742 Base-Backbone interact. energy: -0.583 local terms energy: -241.079324 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -716.321780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.321780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.321780 (E_RNA) where: Base-Base interactions energy: -465.226 where: short stacking energy: -202.395 Base-Backbone interact. energy: -0.914 local terms energy: -250.181283 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -67.793 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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -608.747665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.747665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.747665 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.892 local terms energy: -202.035092 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.819 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: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -554.049463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.049463 (E_RNA) where: Base-Base interactions energy: -346.537 where: short stacking energy: -166.657 Base-Backbone interact. energy: -1.356 local terms energy: -206.156448 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -553.829712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.829712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.829712 (E_RNA) where: Base-Base interactions energy: -336.569 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.396 local terms energy: -216.864810 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -469.022914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.022914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.022914 (E_RNA) where: Base-Base interactions energy: -287.027 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.997 local terms energy: -180.999581 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -31.627 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -381.172951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.172951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.172951 (E_RNA) where: Base-Base interactions energy: -211.175 where: short stacking energy: -111.040 Base-Backbone interact. energy: 3.452 local terms energy: -173.450404 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -27.493 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -306.545522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.545522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.545522 (E_RNA) where: Base-Base interactions energy: -163.229 where: short stacking energy: -80.145 Base-Backbone interact. energy: 0.113 local terms energy: -143.429135 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -7.765 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -202.063990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.063990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.063990 (E_RNA) where: Base-Base interactions energy: -75.081 where: short stacking energy: -53.254 Base-Backbone interact. energy: -2.889 local terms energy: -124.094138 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: 7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -223.256747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.256747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.256747 (E_RNA) where: Base-Base interactions energy: -87.965 where: short stacking energy: -53.218 Base-Backbone interact. energy: -1.528 local terms energy: -133.763325 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.094 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -759.306541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.306541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.306541 (E_RNA) where: Base-Base interactions energy: -513.315 where: short stacking energy: -214.181 Base-Backbone interact. energy: -0.932 local terms energy: -245.059307 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -34.296 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -704.214433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.214433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.214433 (E_RNA) where: Base-Base interactions energy: -460.679 where: short stacking energy: -215.253 Base-Backbone interact. energy: -0.906 local terms energy: -242.629702 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -609.118110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.118110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118110 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -161.190 Base-Backbone interact. energy: -1.318 local terms energy: -203.267318 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -52.592 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: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -582.460768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.460768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460768 (E_RNA) where: Base-Base interactions energy: -369.841 where: short stacking energy: -166.273 Base-Backbone interact. energy: -1.410 local terms energy: -211.210272 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.009 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -542.925165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.925165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925165 (E_RNA) where: Base-Base interactions energy: -345.855 where: short stacking energy: -150.510 Base-Backbone interact. energy: 1.460 local terms energy: -198.530665 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -43.680 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -482.980873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.980873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.980873 (E_RNA) where: Base-Base interactions energy: -299.967 where: short stacking energy: -145.547 Base-Backbone interact. energy: 0.096 local terms energy: -183.110072 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -36.151 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: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -425.320998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.320998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.320998 (E_RNA) where: Base-Base interactions energy: -268.037 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.764 local terms energy: -156.520789 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -28.889 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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -306.836818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.836818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.836818 (E_RNA) where: Base-Base interactions energy: -169.671 where: short stacking energy: -96.240 Base-Backbone interact. energy: -0.310 local terms energy: -136.855839 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -12.946 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -205.948588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.948588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.948588 (E_RNA) where: Base-Base interactions energy: -90.924 where: short stacking energy: -58.151 Base-Backbone interact. energy: 1.130 local terms energy: -116.154185 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: 2.938 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -201.054266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.054266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.054266 (E_RNA) where: Base-Base interactions energy: -58.137 where: short stacking energy: -55.346 Base-Backbone interact. energy: 3.001 local terms energy: -145.918246 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -763.179758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.179758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.179758 (E_RNA) where: Base-Base interactions energy: -503.225 where: short stacking energy: -218.499 Base-Backbone interact. energy: -0.969 local terms energy: -258.986194 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -38.916 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: 399 Temperature: 0.950000 Total energy: -707.079484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.079484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.079484 (E_RNA) where: Base-Base interactions energy: -462.275 where: short stacking energy: -196.364 Base-Backbone interact. energy: -1.984 local terms energy: -242.819646 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -612.103640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.103640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.103640 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.484 local terms energy: -204.982955 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -54.394 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: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -604.201467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201467 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -180.148 Base-Backbone interact. energy: -0.276 local terms energy: -211.996129 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -56.263 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: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -525.997582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.997582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.997582 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -141.381 Base-Backbone interact. energy: -1.016 local terms energy: -201.229288 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -47.941 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -473.174297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.174297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.174297 (E_RNA) where: Base-Base interactions energy: -288.267 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.480 local terms energy: -184.428113 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -37.939 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: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -418.621893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.621893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.621893 (E_RNA) where: Base-Base interactions energy: -246.716 where: short stacking energy: -117.490 Base-Backbone interact. energy: -1.195 local terms energy: -170.710271 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -30.931 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -261.425907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.425907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.425907 (E_RNA) where: Base-Base interactions energy: -116.721 where: short stacking energy: -80.066 Base-Backbone interact. energy: -0.489 local terms energy: -144.216458 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -261.108656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.108656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.108656 (E_RNA) where: Base-Base interactions energy: -112.679 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.633 local terms energy: -147.796663 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -33.149 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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -236.840660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.840660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.840660 (E_RNA) where: Base-Base interactions energy: -120.239 where: short stacking energy: -58.840 Base-Backbone interact. energy: 3.119 local terms energy: -119.720249 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: 4.297 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -756.310877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.310877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.310877 (E_RNA) where: Base-Base interactions energy: -490.295 where: short stacking energy: -207.576 Base-Backbone interact. energy: -1.271 local terms energy: -264.744883 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -72.546 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: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -726.318967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.318967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.318967 (E_RNA) where: Base-Base interactions energy: -486.595 where: short stacking energy: -200.705 Base-Backbone interact. energy: -0.267 local terms energy: -239.457270 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -60.348 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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -623.624103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.624103 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -169.603 Base-Backbone interact. energy: -2.891 local terms energy: -242.213917 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -38.881 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: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -576.729996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729996 (E_RNA) where: Base-Base interactions energy: -374.910 where: short stacking energy: -139.582 Base-Backbone interact. energy: -1.458 local terms energy: -200.362532 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -554.591506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.591506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.591506 (E_RNA) where: Base-Base interactions energy: -349.234 where: short stacking energy: -162.689 Base-Backbone interact. energy: -1.975 local terms energy: -203.382530 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -45.890 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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -478.970937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.970937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.970937 (E_RNA) where: Base-Base interactions energy: -284.384 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.485 local terms energy: -194.102086 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -34.887 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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -422.220673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.220673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.220673 (E_RNA) where: Base-Base interactions energy: -240.765 where: short stacking energy: -111.778 Base-Backbone interact. energy: -1.202 local terms energy: -180.253187 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -25.323 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: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -251.058295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.058295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.058295 (E_RNA) where: Base-Base interactions energy: -89.964 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.145 local terms energy: -160.949673 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -219.931100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.931100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.931100 (E_RNA) where: Base-Base interactions energy: -98.899 where: short stacking energy: -52.522 Base-Backbone interact. energy: 0.530 local terms energy: -121.562560 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -224.486815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.486815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.486815 (E_RNA) where: Base-Base interactions energy: -100.261 where: short stacking energy: -53.673 Base-Backbone interact. energy: 1.469 local terms energy: -125.694436 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: 7.262 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -760.721172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.721172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.721172 (E_RNA) where: Base-Base interactions energy: -510.073 where: short stacking energy: -221.889 Base-Backbone interact. energy: -0.336 local terms energy: -250.312503 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -71.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -691.623991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.623991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.623991 (E_RNA) where: Base-Base interactions energy: -471.177 where: short stacking energy: -196.265 Base-Backbone interact. energy: -0.638 local terms energy: -219.809393 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -596.648793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.648793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648793 (E_RNA) where: Base-Base interactions energy: -391.698 where: short stacking energy: -181.296 Base-Backbone interact. energy: -0.300 local terms energy: -204.650745 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -542.355527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.355527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355527 (E_RNA) where: Base-Base interactions energy: -359.827 where: short stacking energy: -156.629 Base-Backbone interact. energy: 7.537 local terms energy: -190.065156 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -529.718251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.718251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.718251 (E_RNA) where: Base-Base interactions energy: -335.753 where: short stacking energy: -136.401 Base-Backbone interact. energy: -0.070 local terms energy: -193.895560 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -34.392 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -458.401145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.401145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.401145 (E_RNA) where: Base-Base interactions energy: -275.561 where: short stacking energy: -127.491 Base-Backbone interact. energy: -1.671 local terms energy: -181.168691 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -34.862 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -426.797306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.797306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.797306 (E_RNA) where: Base-Base interactions energy: -250.091 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.956 local terms energy: -175.749797 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -25.706 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -222.827210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.827210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.827210 (E_RNA) where: Base-Base interactions energy: -69.258 where: short stacking energy: -51.692 Base-Backbone interact. energy: -1.376 local terms energy: -152.193398 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -7.767 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -224.856223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.856223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.856223 (E_RNA) where: Base-Base interactions energy: -82.969 where: short stacking energy: -55.585 Base-Backbone interact. energy: -0.514 local terms energy: -141.373127 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: 2.931 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -186.732537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.732537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.732537 (E_RNA) where: Base-Base interactions energy: -64.015 where: short stacking energy: -45.555 Base-Backbone interact. energy: 0.282 local terms energy: -122.999443 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: 6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -759.336725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.336725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.336725 (E_RNA) where: Base-Base interactions energy: -503.154 where: short stacking energy: -219.680 Base-Backbone interact. energy: -0.347 local terms energy: -255.835808 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -76.738 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: 402 Temperature: 0.950000 Total energy: -687.830079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.830079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.830079 (E_RNA) where: Base-Base interactions energy: -461.804 where: short stacking energy: -194.636 Base-Backbone interact. energy: -2.842 local terms energy: -223.183863 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -621.422973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.422973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.422973 (E_RNA) where: Base-Base interactions energy: -394.682 where: short stacking energy: -172.236 Base-Backbone interact. energy: -2.428 local terms energy: -224.313458 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -56.581 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -556.141547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.141547 (E_RNA) where: Base-Base interactions energy: -364.420 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.844 local terms energy: -190.877818 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -552.768994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.768994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768994 (E_RNA) where: Base-Base interactions energy: -349.885 where: short stacking energy: -139.555 Base-Backbone interact. energy: -4.403 local terms energy: -198.481374 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -35.926 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -452.951533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.951533 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -136.808 Base-Backbone interact. energy: -1.347 local terms energy: -171.830369 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -33.691 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -419.531049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.531049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.531049 (E_RNA) where: Base-Base interactions energy: -248.407 where: short stacking energy: -116.046 Base-Backbone interact. energy: -1.760 local terms energy: -169.364085 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -208.478690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.478690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.478690 (E_RNA) where: Base-Base interactions energy: -61.527 where: short stacking energy: -53.049 Base-Backbone interact. energy: -0.108 local terms energy: -146.843721 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -3.889 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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -185.997543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.997543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.997543 (E_RNA) where: Base-Base interactions energy: -64.322 where: short stacking energy: -54.802 Base-Backbone interact. energy: 0.892 local terms energy: -122.567899 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -1.920 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -218.099898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.099898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.099898 (E_RNA) where: Base-Base interactions energy: -80.641 where: short stacking energy: -55.607 Base-Backbone interact. energy: -0.450 local terms energy: -137.008419 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -16.351 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -748.596396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.596396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.596396 (E_RNA) where: Base-Base interactions energy: -512.281 where: short stacking energy: -224.451 Base-Backbone interact. energy: -0.249 local terms energy: -236.065818 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -70.985 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -702.259479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.259479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.259479 (E_RNA) where: Base-Base interactions energy: -468.552 where: short stacking energy: -201.116 Base-Backbone interact. energy: -1.257 local terms energy: -232.450480 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -63.811 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -611.625140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.625140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.625140 (E_RNA) where: Base-Base interactions energy: -391.610 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.482 local terms energy: -219.532853 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.167 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -551.029552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.029552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.029552 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -139.782 Base-Backbone interact. energy: 3.456 local terms energy: -192.902154 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -38.046 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -524.899636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.899636 (E_RNA) where: Base-Base interactions energy: -336.727 where: short stacking energy: -158.116 Base-Backbone interact. energy: 2.351 local terms energy: -190.523337 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -45.649 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -447.689987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.689987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.689987 (E_RNA) where: Base-Base interactions energy: -278.291 where: short stacking energy: -139.291 Base-Backbone interact. energy: -2.354 local terms energy: -167.044825 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -31.026 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -442.824748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.824748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.824748 (E_RNA) where: Base-Base interactions energy: -250.873 where: short stacking energy: -104.722 Base-Backbone interact. energy: -0.678 local terms energy: -191.273538 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -27.526 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: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -226.921380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.921380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.921380 (E_RNA) where: Base-Base interactions energy: -92.798 where: short stacking energy: -70.505 Base-Backbone interact. energy: 0.929 local terms energy: -135.051934 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -2.043 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: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -200.367167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.367167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.367167 (E_RNA) where: Base-Base interactions energy: -68.740 where: short stacking energy: -50.003 Base-Backbone interact. energy: -0.451 local terms energy: -131.175464 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -0.576 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: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -231.167966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.167966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.167966 (E_RNA) where: Base-Base interactions energy: -95.180 where: short stacking energy: -57.376 Base-Backbone interact. energy: 0.657 local terms energy: -136.645421 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -755.881439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.881439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.881439 (E_RNA) where: Base-Base interactions energy: -503.707 where: short stacking energy: -228.136 Base-Backbone interact. energy: -0.406 local terms energy: -251.768625 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -77.405 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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -715.889005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.889005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.889005 (E_RNA) where: Base-Base interactions energy: -488.823 where: short stacking energy: -209.710 Base-Backbone interact. energy: -0.253 local terms energy: -226.813386 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -65.012 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -623.142878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.142878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.142878 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -171.018 Base-Backbone interact. energy: 2.090 local terms energy: -225.518428 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -578.316886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.316886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.316886 (E_RNA) where: Base-Base interactions energy: -366.890 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.642 local terms energy: -210.785469 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -23.671 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: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -525.861750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.861750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.861750 (E_RNA) where: Base-Base interactions energy: -336.221 where: short stacking energy: -145.971 Base-Backbone interact. energy: -1.945 local terms energy: -187.695879 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -43.736 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -473.580294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.580294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.580294 (E_RNA) where: Base-Base interactions energy: -294.026 where: short stacking energy: -137.133 Base-Backbone interact. energy: 0.367 local terms energy: -179.921724 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -447.854535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.854535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.854535 (E_RNA) where: Base-Base interactions energy: -282.536 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.661 local terms energy: -164.657393 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -247.025463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.025463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.025463 (E_RNA) where: Base-Base interactions energy: -111.200 where: short stacking energy: -72.242 Base-Backbone interact. energy: -1.111 local terms energy: -134.714066 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -4.043 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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -207.230341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.230341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.230341 (E_RNA) where: Base-Base interactions energy: -66.228 where: short stacking energy: -62.482 Base-Backbone interact. energy: -1.634 local terms energy: -139.368038 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: 7.727 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -193.428715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.428715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.428715 (E_RNA) where: Base-Base interactions energy: -75.204 where: short stacking energy: -50.972 Base-Backbone interact. energy: 5.055 local terms energy: -123.279799 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: 3.858 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -757.972426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.972426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.972426 (E_RNA) where: Base-Base interactions energy: -501.185 where: short stacking energy: -229.750 Base-Backbone interact. energy: -0.809 local terms energy: -255.978749 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -711.355402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.355402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.355402 (E_RNA) where: Base-Base interactions energy: -476.761 where: short stacking energy: -194.618 Base-Backbone interact. energy: -2.284 local terms energy: -232.310700 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -63.263 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -606.779744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.779744 (E_RNA) where: Base-Base interactions energy: -388.411 where: short stacking energy: -174.520 Base-Backbone interact. energy: 0.336 local terms energy: -218.705581 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -574.750597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750597 (E_RNA) where: Base-Base interactions energy: -378.848 where: short stacking energy: -146.632 Base-Backbone interact. energy: -1.304 local terms energy: -194.598768 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -33.991 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -514.323089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.323089 (E_RNA) where: Base-Base interactions energy: -335.919 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.815 local terms energy: -177.588302 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -35.143 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: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -460.005121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.005121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.005121 (E_RNA) where: Base-Base interactions energy: -268.678 where: short stacking energy: -131.743 Base-Backbone interact. energy: -2.552 local terms energy: -188.774927 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -451.770968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.770968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.770968 (E_RNA) where: Base-Base interactions energy: -270.737 where: short stacking energy: -135.599 Base-Backbone interact. energy: -1.730 local terms energy: -179.304045 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -33.772 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -225.397384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.397384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.397384 (E_RNA) where: Base-Base interactions energy: -90.146 where: short stacking energy: -72.053 Base-Backbone interact. energy: 1.679 local terms energy: -136.929650 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -192.779637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.779637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.779637 (E_RNA) where: Base-Base interactions energy: -64.457 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.527 local terms energy: -127.796295 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -207.818753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.818753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.818753 (E_RNA) where: Base-Base interactions energy: -65.686 where: short stacking energy: -57.596 Base-Backbone interact. energy: -1.094 local terms energy: -141.038954 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -718.208970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.208970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.208970 (E_RNA) where: Base-Base interactions energy: -478.103 where: short stacking energy: -212.545 Base-Backbone interact. energy: 4.837 local terms energy: -244.942602 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -66.541 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -717.852667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.852667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.852667 (E_RNA) where: Base-Base interactions energy: -474.230 where: short stacking energy: -207.972 Base-Backbone interact. energy: -0.186 local terms energy: -243.437470 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -73.545 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -567.467115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467115 (E_RNA) where: Base-Base interactions energy: -356.053 where: short stacking energy: -148.573 Base-Backbone interact. energy: 2.162 local terms energy: -213.575453 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -42.398 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -574.918107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.918107 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -161.336 Base-Backbone interact. energy: 0.465 local terms energy: -215.428614 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -516.324807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.324807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.324807 (E_RNA) where: Base-Base interactions energy: -336.605 where: short stacking energy: -143.254 Base-Backbone interact. energy: -1.297 local terms energy: -178.422522 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -435.518065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.518065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.518065 (E_RNA) where: Base-Base interactions energy: -268.560 where: short stacking energy: -120.091 Base-Backbone interact. energy: 0.358 local terms energy: -167.315672 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -26.294 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -417.434167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.434167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.434167 (E_RNA) where: Base-Base interactions energy: -241.534 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.942 local terms energy: -174.957699 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -35.072 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -232.979965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.979965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.979965 (E_RNA) where: Base-Base interactions energy: -91.834 where: short stacking energy: -72.793 Base-Backbone interact. energy: -0.584 local terms energy: -140.561633 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -194.997475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.997475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.997475 (E_RNA) where: Base-Base interactions energy: -61.479 where: short stacking energy: -55.277 Base-Backbone interact. energy: -0.722 local terms energy: -132.795855 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: 0.505 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -189.800163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.800163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.800163 (E_RNA) where: Base-Base interactions energy: -70.501 where: short stacking energy: -49.277 Base-Backbone interact. energy: -1.482 local terms energy: -117.817041 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -19.111 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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -744.033422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.033422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.033422 (E_RNA) where: Base-Base interactions energy: -497.016 where: short stacking energy: -211.192 Base-Backbone interact. energy: -0.552 local terms energy: -246.465917 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -66.483 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -743.115320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.115320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.115320 (E_RNA) where: Base-Base interactions energy: -501.707 where: short stacking energy: -226.703 Base-Backbone interact. energy: -0.915 local terms energy: -240.493375 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -71.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -567.632516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.632516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632516 (E_RNA) where: Base-Base interactions energy: -358.959 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.668 local terms energy: -208.005816 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -49.897 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -587.164800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.164800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164800 (E_RNA) where: Base-Base interactions energy: -375.267 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.289 local terms energy: -211.609451 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -529.777034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.777034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.777034 (E_RNA) where: Base-Base interactions energy: -322.170 where: short stacking energy: -138.922 Base-Backbone interact. energy: -1.526 local terms energy: -206.081342 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -42.490 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -427.153438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.153438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.153438 (E_RNA) where: Base-Base interactions energy: -261.914 where: short stacking energy: -120.785 Base-Backbone interact. energy: 0.558 local terms energy: -165.796633 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -477.523082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.523082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.523082 (E_RNA) where: Base-Base interactions energy: -287.168 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.757 local terms energy: -189.598622 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -226.574906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.574906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.574906 (E_RNA) where: Base-Base interactions energy: -66.724 where: short stacking energy: -62.351 Base-Backbone interact. energy: -0.204 local terms energy: -159.646853 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -5.823 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -200.692085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.692085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.692085 (E_RNA) where: Base-Base interactions energy: -80.327 where: short stacking energy: -71.289 Base-Backbone interact. energy: 4.352 local terms energy: -124.717209 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -23.368 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -197.796128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.796128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.796128 (E_RNA) where: Base-Base interactions energy: -72.820 where: short stacking energy: -56.207 Base-Backbone interact. energy: 0.296 local terms energy: -125.271680 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: 3.239 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -749.019827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.019827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.019827 (E_RNA) where: Base-Base interactions energy: -494.057 where: short stacking energy: -222.309 Base-Backbone interact. energy: -0.988 local terms energy: -253.974360 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -742.502358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.502358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.502358 (E_RNA) where: Base-Base interactions energy: -500.191 where: short stacking energy: -214.294 Base-Backbone interact. energy: -1.773 local terms energy: -240.537660 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -70.255 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: 408 Temperature: 1.000000 Total energy: -616.283937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.283937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.283937 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -172.974 Base-Backbone interact. energy: -1.282 local terms energy: -212.799209 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -51.925 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: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -592.966658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.966658 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.354 local terms energy: -205.375359 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.781 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -436.175883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.175883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.175883 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -132.337 Base-Backbone interact. energy: -1.079 local terms energy: -182.718764 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -33.933 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -503.259247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.259247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.259247 (E_RNA) where: Base-Base interactions energy: -315.134 where: short stacking energy: -134.772 Base-Backbone interact. energy: -1.654 local terms energy: -186.471619 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -451.378123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.378123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.378123 (E_RNA) where: Base-Base interactions energy: -260.769 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.538 local terms energy: -190.070643 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -30.244 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -212.987788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.987788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.987788 (E_RNA) where: Base-Base interactions energy: -69.596 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.615 local terms energy: -142.776873 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -0.352 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: 408 Temperature: 1.300000 Total energy: -212.835182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.835182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.835182 (E_RNA) where: Base-Base interactions energy: -92.320 where: short stacking energy: -55.078 Base-Backbone interact. energy: -1.188 local terms energy: -119.327708 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: 2.921 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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -190.956800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.956800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.956800 (E_RNA) where: Base-Base interactions energy: -51.498 where: short stacking energy: -51.403 Base-Backbone interact. energy: -0.716 local terms energy: -138.742800 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -761.863211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.863211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.863211 (E_RNA) where: Base-Base interactions energy: -501.377 where: short stacking energy: -218.708 Base-Backbone interact. energy: -1.748 local terms energy: -258.737707 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -37.801 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: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -719.963939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.963939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.963939 (E_RNA) where: Base-Base interactions energy: -474.747 where: short stacking energy: -200.918 Base-Backbone interact. energy: 1.228 local terms energy: -246.444802 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -66.015 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: 409 Temperature: 1.000000 Total energy: -628.338720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.338720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.338720 (E_RNA) where: Base-Base interactions energy: -402.796 where: short stacking energy: -187.198 Base-Backbone interact. energy: -0.561 local terms energy: -224.982280 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.448903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448903 (E_RNA) where: Base-Base interactions energy: -382.621 where: short stacking energy: -185.696 Base-Backbone interact. energy: -0.313 local terms energy: -205.514042 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -54.692 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -452.308144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.308144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.308144 (E_RNA) where: Base-Base interactions energy: -262.874 where: short stacking energy: -141.294 Base-Backbone interact. energy: -1.464 local terms energy: -187.970578 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -32.372 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: 409 Temperature: 1.150000 Total energy: -485.724414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.724414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.724414 (E_RNA) where: Base-Base interactions energy: -311.847 where: short stacking energy: -127.744 Base-Backbone interact. energy: -1.486 local terms energy: -172.391026 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -33.747 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -448.706334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.706334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.706334 (E_RNA) where: Base-Base interactions energy: -263.757 where: short stacking energy: -129.983 Base-Backbone interact. energy: 4.372 local terms energy: -189.321438 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -32.058 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -245.043765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.043765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.043765 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -82.541 Base-Backbone interact. energy: 1.800 local terms energy: -139.720482 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -202.916362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.916362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.916362 (E_RNA) where: Base-Base interactions energy: -76.999 where: short stacking energy: -42.752 Base-Backbone interact. energy: 3.678 local terms energy: -129.595605 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: 0.218 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -178.100197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.100197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.100197 (E_RNA) where: Base-Base interactions energy: -58.736 where: short stacking energy: -48.948 Base-Backbone interact. energy: -1.072 local terms energy: -118.292164 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -19.042 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -737.986864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.986864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.986864 (E_RNA) where: Base-Base interactions energy: -498.495 where: short stacking energy: -223.623 Base-Backbone interact. energy: -0.850 local terms energy: -238.641751 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -70.010 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: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -717.216816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.216816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.216816 (E_RNA) where: Base-Base interactions energy: -476.067 where: short stacking energy: -195.777 Base-Backbone interact. energy: 0.646 local terms energy: -241.796020 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -608.169125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169125 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.531 local terms energy: -210.249185 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -44.138 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -561.416499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.416499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.416499 (E_RNA) where: Base-Base interactions energy: -355.205 where: short stacking energy: -149.187 Base-Backbone interact. energy: -1.003 local terms energy: -205.208901 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -528.898008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.898008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.898008 (E_RNA) where: Base-Base interactions energy: -342.270 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.341 local terms energy: -186.286971 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -444.516460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.516460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.516460 (E_RNA) where: Base-Base interactions energy: -262.111 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.878 local terms energy: -181.526574 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -35.013 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: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -449.344237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.344237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.344237 (E_RNA) where: Base-Base interactions energy: -276.567 where: short stacking energy: -124.323 Base-Backbone interact. energy: -1.002 local terms energy: -171.774773 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -34.138 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: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -256.657501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.657501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.657501 (E_RNA) where: Base-Base interactions energy: -120.334 where: short stacking energy: -71.376 Base-Backbone interact. energy: -0.383 local terms energy: -135.940121 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -202.824344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.824344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.824344 (E_RNA) where: Base-Base interactions energy: -73.925 where: short stacking energy: -51.747 Base-Backbone interact. energy: 1.948 local terms energy: -130.847144 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -221.723419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.723419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.723419 (E_RNA) where: Base-Base interactions energy: -88.235 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.423 local terms energy: -133.066078 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -3.771 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: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -738.475103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.475103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.475103 (E_RNA) where: Base-Base interactions energy: -490.489 where: short stacking energy: -207.440 Base-Backbone interact. energy: -0.855 local terms energy: -247.131246 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -39.547 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: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -720.754490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.754490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.754490 (E_RNA) where: Base-Base interactions energy: -493.766 where: short stacking energy: -203.158 Base-Backbone interact. energy: -0.659 local terms energy: -226.329080 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -71.616 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: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.936573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.936573 (E_RNA) where: Base-Base interactions energy: -372.302 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.958 local terms energy: -224.676747 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -53.001 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -579.093799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093799 (E_RNA) where: Base-Base interactions energy: -380.084 where: short stacking energy: -161.863 Base-Backbone interact. energy: -1.274 local terms energy: -197.735909 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -549.870760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.870760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.870760 (E_RNA) where: Base-Base interactions energy: -362.994 where: short stacking energy: -134.165 Base-Backbone interact. energy: -1.630 local terms energy: -185.247191 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -40.891 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -400.391306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.391306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.391306 (E_RNA) where: Base-Base interactions energy: -222.012 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.242 local terms energy: -178.136957 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -420.168694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.168694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.168694 (E_RNA) where: Base-Base interactions energy: -248.806 where: short stacking energy: -119.248 Base-Backbone interact. energy: 0.210 local terms energy: -171.573085 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -26.682 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -278.519729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.519729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.519729 (E_RNA) where: Base-Base interactions energy: -134.390 where: short stacking energy: -88.014 Base-Backbone interact. energy: 4.482 local terms energy: -148.612298 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -202.202609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.202609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.202609 (E_RNA) where: Base-Base interactions energy: -82.338 where: short stacking energy: -62.004 Base-Backbone interact. energy: -1.447 local terms energy: -118.417723 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: 6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -192.122262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.122262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.122262 (E_RNA) where: Base-Base interactions energy: -82.043 where: short stacking energy: -48.818 Base-Backbone interact. energy: -1.290 local terms energy: -108.788854 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: 4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -746.571337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.571337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.571337 (E_RNA) where: Base-Base interactions energy: -487.823 where: short stacking energy: -232.214 Base-Backbone interact. energy: -0.181 local terms energy: -258.567409 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -79.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -707.491136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.491136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.491136 (E_RNA) where: Base-Base interactions energy: -461.512 where: short stacking energy: -197.900 Base-Backbone interact. energy: -1.962 local terms energy: -244.017179 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -65.506 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -598.175839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175839 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -151.978 Base-Backbone interact. energy: -1.584 local terms energy: -216.937440 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -43.748 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: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -602.900930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900930 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -167.166 Base-Backbone interact. energy: 0.415 local terms energy: -200.881203 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -46.191 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -546.533511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.533511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533511 (E_RNA) where: Base-Base interactions energy: -345.055 where: short stacking energy: -151.160 Base-Backbone interact. energy: -2.800 local terms energy: -198.678423 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -438.721975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.721975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.721975 (E_RNA) where: Base-Base interactions energy: -263.921 where: short stacking energy: -127.013 Base-Backbone interact. energy: 1.027 local terms energy: -175.827585 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -35.246 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -412.841817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.841817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.841817 (E_RNA) where: Base-Base interactions energy: -249.140 where: short stacking energy: -130.217 Base-Backbone interact. energy: 0.788 local terms energy: -164.489586 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -220.422579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.422579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.422579 (E_RNA) where: Base-Base interactions energy: -70.316 where: short stacking energy: -67.743 Base-Backbone interact. energy: 0.887 local terms energy: -150.994198 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: 0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -231.373209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.373209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.373209 (E_RNA) where: Base-Base interactions energy: -78.144 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.957 local terms energy: -152.272036 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -183.131679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.131679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.131679 (E_RNA) where: Base-Base interactions energy: -50.894 where: short stacking energy: -29.432 Base-Backbone interact. energy: -1.603 local terms energy: -130.633781 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: 13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -740.581422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.581422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.581422 (E_RNA) where: Base-Base interactions energy: -477.487 where: short stacking energy: -223.184 Base-Backbone interact. energy: -1.498 local terms energy: -261.596440 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -73.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -714.403947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.403947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.403947 (E_RNA) where: Base-Base interactions energy: -484.102 where: short stacking energy: -206.014 Base-Backbone interact. energy: 2.857 local terms energy: -233.158741 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -69.602 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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -634.652739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.652739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.652739 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -175.402 Base-Backbone interact. energy: -0.028 local terms energy: -222.588940 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -56.493 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: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -611.837183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.837183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837183 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -182.691 Base-Backbone interact. energy: -0.702 local terms energy: -218.200977 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -55.161 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -530.650104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.650104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.650104 (E_RNA) where: Base-Base interactions energy: -342.981 where: short stacking energy: -144.192 Base-Backbone interact. energy: 3.365 local terms energy: -191.033292 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -379.864725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.864725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.864725 (E_RNA) where: Base-Base interactions energy: -216.393 where: short stacking energy: -120.126 Base-Backbone interact. energy: 2.170 local terms energy: -165.641812 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -28.627 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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -387.703577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.703577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.703577 (E_RNA) where: Base-Base interactions energy: -203.058 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.934 local terms energy: -183.712166 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -28.466 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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -228.992559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.992559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.992559 (E_RNA) where: Base-Base interactions energy: -73.144 where: short stacking energy: -63.398 Base-Backbone interact. energy: -1.142 local terms energy: -154.706331 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -6.036 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -214.328787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.328787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.328787 (E_RNA) where: Base-Base interactions energy: -75.659 where: short stacking energy: -62.176 Base-Backbone interact. energy: -0.197 local terms energy: -138.473040 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: 3.522 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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -178.418306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.418306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.418306 (E_RNA) where: Base-Base interactions energy: -61.963 where: short stacking energy: -56.888 Base-Backbone interact. energy: -1.257 local terms energy: -115.198189 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: 8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -743.634833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.634833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.634833 (E_RNA) where: Base-Base interactions energy: -488.509 where: short stacking energy: -229.664 Base-Backbone interact. energy: -0.939 local terms energy: -254.186870 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -80.082 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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -721.372713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.372713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.372713 (E_RNA) where: Base-Base interactions energy: -475.953 where: short stacking energy: -202.869 Base-Backbone interact. energy: -1.369 local terms energy: -244.050410 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -67.054 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -619.546470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.546470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.546470 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -193.632 Base-Backbone interact. energy: 0.052 local terms energy: -233.485176 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.939786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.939786 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.563 local terms energy: -214.804325 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -493.441842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.441842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.441842 (E_RNA) where: Base-Base interactions energy: -295.856 where: short stacking energy: -136.169 Base-Backbone interact. energy: -1.211 local terms energy: -196.374678 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -381.110513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.110513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.110513 (E_RNA) where: Base-Base interactions energy: -216.963 where: short stacking energy: -116.602 Base-Backbone interact. energy: 0.018 local terms energy: -164.164689 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -24.878 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -377.730731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.730731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.730731 (E_RNA) where: Base-Base interactions energy: -210.594 where: short stacking energy: -101.570 Base-Backbone interact. energy: -1.393 local terms energy: -165.744065 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -31.323 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -241.462241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.462241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.462241 (E_RNA) where: Base-Base interactions energy: -102.395 where: short stacking energy: -57.713 Base-Backbone interact. energy: 1.835 local terms energy: -140.901528 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -7.179 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -221.239220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.239220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.239220 (E_RNA) where: Base-Base interactions energy: -86.146 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.645 local terms energy: -134.448148 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -193.277443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.277443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.277443 (E_RNA) where: Base-Base interactions energy: -79.131 where: short stacking energy: -59.055 Base-Backbone interact. energy: -1.432 local terms energy: -112.714368 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -1.958 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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -760.945401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.945401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.945401 (E_RNA) where: Base-Base interactions energy: -512.078 where: short stacking energy: -230.049 Base-Backbone interact. energy: -0.184 local terms energy: -248.683398 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -72.077 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -706.390217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.390217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.390217 (E_RNA) where: Base-Base interactions energy: -474.742 where: short stacking energy: -203.397 Base-Backbone interact. energy: 0.581 local terms energy: -232.229664 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -32.313 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: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -603.474385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.474385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474385 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -176.409 Base-Backbone interact. energy: -1.482 local terms energy: -220.391675 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -599.709238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709238 (E_RNA) where: Base-Base interactions energy: -378.362 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.111 local terms energy: -221.236648 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -60.466 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -478.918017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.918017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.918017 (E_RNA) where: Base-Base interactions energy: -297.033 where: short stacking energy: -125.672 Base-Backbone interact. energy: -1.291 local terms energy: -180.593661 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -29.445 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -403.581315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.581315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.581315 (E_RNA) where: Base-Base interactions energy: -237.202 where: short stacking energy: -119.189 Base-Backbone interact. energy: -2.275 local terms energy: -164.103850 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -388.854824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.854824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.854824 (E_RNA) where: Base-Base interactions energy: -216.236 where: short stacking energy: -108.997 Base-Backbone interact. energy: 1.879 local terms energy: -174.497114 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -27.436 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -241.134427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.134427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.134427 (E_RNA) where: Base-Base interactions energy: -103.736 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.810 local terms energy: -136.587780 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.199 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -199.109745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.109745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.109745 (E_RNA) where: Base-Base interactions energy: -78.426 where: short stacking energy: -48.191 Base-Backbone interact. energy: 0.706 local terms energy: -121.389871 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: 6.828 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -189.820866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.820866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.820866 (E_RNA) where: Base-Base interactions energy: -63.250 where: short stacking energy: -60.221 Base-Backbone interact. energy: 0.356 local terms energy: -126.927050 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -3.402 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -756.094586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.094586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.094586 (E_RNA) where: Base-Base interactions energy: -507.054 where: short stacking energy: -232.781 Base-Backbone interact. energy: 1.161 local terms energy: -250.201652 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -78.811 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -724.715927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.715927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.715927 (E_RNA) where: Base-Base interactions energy: -499.418 where: short stacking energy: -205.131 Base-Backbone interact. energy: -2.717 local terms energy: -222.580859 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -67.660 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -627.657251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.657251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.657251 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -169.354 Base-Backbone interact. energy: 0.916 local terms energy: -200.766341 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -552.689082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.689082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689082 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -151.430 Base-Backbone interact. energy: -1.468 local terms energy: -216.063398 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -48.378 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -490.855991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.855991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.855991 (E_RNA) where: Base-Base interactions energy: -303.867 where: short stacking energy: -138.649 Base-Backbone interact. energy: 0.951 local terms energy: -187.939479 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -45.355 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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -398.134836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.134836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.134836 (E_RNA) where: Base-Base interactions energy: -233.767 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.368 local terms energy: -164.000393 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -19.937 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -365.180002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.180002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.180002 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.114 local terms energy: -145.282376 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -225.452366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.452366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.452366 (E_RNA) where: Base-Base interactions energy: -84.170 where: short stacking energy: -61.153 Base-Backbone interact. energy: 1.017 local terms energy: -142.300139 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: 0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -202.527764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.527764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.527764 (E_RNA) where: Base-Base interactions energy: -73.357 where: short stacking energy: -42.811 Base-Backbone interact. energy: -0.753 local terms energy: -128.418565 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: 5.546 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: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -183.734383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.734383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.734383 (E_RNA) where: Base-Base interactions energy: -55.310 where: short stacking energy: -42.700 Base-Backbone interact. energy: -0.869 local terms energy: -127.555963 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: 8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -752.468084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.468084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.468084 (E_RNA) where: Base-Base interactions energy: -507.406 where: short stacking energy: -221.865 Base-Backbone interact. energy: -0.558 local terms energy: -244.504177 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -77.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -740.379487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.379487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.379487 (E_RNA) where: Base-Base interactions energy: -491.983 where: short stacking energy: -214.715 Base-Backbone interact. energy: -1.506 local terms energy: -246.890436 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -72.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -607.960771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960771 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.032 local terms energy: -190.432415 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.488 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: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -563.866151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866151 (E_RNA) where: Base-Base interactions energy: -355.256 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.967 local terms energy: -207.642818 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -48.931 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -528.702269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.702269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.702269 (E_RNA) where: Base-Base interactions energy: -331.897 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.307 local terms energy: -196.498850 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -37.700 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: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -390.539540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.539540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.539540 (E_RNA) where: Base-Base interactions energy: -215.605 where: short stacking energy: -122.791 Base-Backbone interact. energy: -0.708 local terms energy: -174.226890 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -390.761705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.761705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.761705 (E_RNA) where: Base-Base interactions energy: -221.979 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.773 local terms energy: -168.009499 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -27.766 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -235.808374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.808374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.808374 (E_RNA) where: Base-Base interactions energy: -84.954 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.312 local terms energy: -150.542613 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -20.935 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: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -196.056821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.056821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.056821 (E_RNA) where: Base-Base interactions energy: -64.972 where: short stacking energy: -51.572 Base-Backbone interact. energy: -0.216 local terms energy: -130.868259 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -178.347864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.347864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.347864 (E_RNA) where: Base-Base interactions energy: -71.592 where: short stacking energy: -57.932 Base-Backbone interact. energy: -1.904 local terms energy: -104.851810 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: 10.233 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -752.618007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.618007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.618007 (E_RNA) where: Base-Base interactions energy: -494.401 where: short stacking energy: -229.212 Base-Backbone interact. energy: -2.788 local terms energy: -255.429264 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -79.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -724.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.789590 (E_RNA) where: Base-Base interactions energy: -493.060 where: short stacking energy: -212.832 Base-Backbone interact. energy: -2.444 local terms energy: -229.284807 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -67.833 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -630.918149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.918149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.918149 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -181.450 Base-Backbone interact. energy: -1.907 local terms energy: -224.741338 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -52.303 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: 418 Temperature: 1.050000 Total energy: -548.649718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.649718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.649718 (E_RNA) where: Base-Base interactions energy: -341.306 where: short stacking energy: -150.898 Base-Backbone interact. energy: -2.184 local terms energy: -205.159863 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -47.631 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -534.844673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.844673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844673 (E_RNA) where: Base-Base interactions energy: -333.463 where: short stacking energy: -149.013 Base-Backbone interact. energy: -2.167 local terms energy: -199.214771 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -444.265540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.265540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.265540 (E_RNA) where: Base-Base interactions energy: -267.289 where: short stacking energy: -121.188 Base-Backbone interact. energy: -1.250 local terms energy: -175.727057 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -384.822254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.822254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.822254 (E_RNA) where: Base-Base interactions energy: -212.669 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.178 local terms energy: -171.975307 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -29.773 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -210.743533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.743533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.743533 (E_RNA) where: Base-Base interactions energy: -79.768 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.781 local terms energy: -130.195324 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -2.716 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -218.264291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.264291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.264291 (E_RNA) where: Base-Base interactions energy: -72.330 where: short stacking energy: -64.227 Base-Backbone interact. energy: -0.990 local terms energy: -144.944580 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: 0.526 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -208.289353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.289353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.289353 (E_RNA) where: Base-Base interactions energy: -64.970 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.946 local terms energy: -142.373365 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -0.454 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -746.228033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.228033 (E_RNA) where: Base-Base interactions energy: -483.280 where: short stacking energy: -227.959 Base-Backbone interact. energy: -0.472 local terms energy: -262.475546 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -76.629 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -708.757782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.757782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.757782 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -193.033 Base-Backbone interact. energy: -0.495 local terms energy: -240.880563 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -64.794 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: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -643.352232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.352232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.352232 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -182.460 Base-Backbone interact. energy: -0.727 local terms energy: -228.375068 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -58.467 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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -560.139182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.139182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139182 (E_RNA) where: Base-Base interactions energy: -360.486 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.179 local terms energy: -199.474328 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.458 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -549.401512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.401512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401512 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -156.902 Base-Backbone interact. energy: -1.353 local terms energy: -214.503569 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -458.981945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.981945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.981945 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -132.443 Base-Backbone interact. energy: -1.100 local terms energy: -196.107527 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -29.296 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -437.664529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.664529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.664529 (E_RNA) where: Base-Base interactions energy: -265.848 where: short stacking energy: -122.891 Base-Backbone interact. energy: 0.285 local terms energy: -172.101188 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -27.405 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -213.724606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.724606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.724606 (E_RNA) where: Base-Base interactions energy: -82.544 where: short stacking energy: -47.275 Base-Backbone interact. energy: 1.353 local terms energy: -132.533678 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -15.777 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -216.195728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.195728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.195728 (E_RNA) where: Base-Base interactions energy: -75.968 where: short stacking energy: -65.481 Base-Backbone interact. energy: 1.204 local terms energy: -141.431387 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -8.323 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: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -194.435928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.435928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.435928 (E_RNA) where: Base-Base interactions energy: -75.547 where: short stacking energy: -35.065 Base-Backbone interact. energy: 1.238 local terms energy: -120.127398 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: 15.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -759.250295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.250295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.250295 (E_RNA) where: Base-Base interactions energy: -509.070 where: short stacking energy: -233.381 Base-Backbone interact. energy: 0.091 local terms energy: -250.271864 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -721.019329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.019329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.019329 (E_RNA) where: Base-Base interactions energy: -481.315 where: short stacking energy: -207.493 Base-Backbone interact. energy: -0.439 local terms energy: -239.265088 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -69.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -609.101880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.101880 (E_RNA) where: Base-Base interactions energy: -395.731 where: short stacking energy: -160.513 Base-Backbone interact. energy: -2.847 local terms energy: -210.523719 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -47.277 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -509.234148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.234148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234148 (E_RNA) where: Base-Base interactions energy: -316.828 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.517 local terms energy: -191.888969 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.009 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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -583.052028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052028 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -164.886 Base-Backbone interact. energy: 0.979 local terms energy: -213.025617 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -48.484 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: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -455.463264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.463264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.463264 (E_RNA) where: Base-Base interactions energy: -264.118 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.400 local terms energy: -190.944920 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -38.578 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: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -382.334665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.334665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.334665 (E_RNA) where: Base-Base interactions energy: -228.875 where: short stacking energy: -104.027 Base-Backbone interact. energy: -2.005 local terms energy: -151.454380 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.457 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -218.697749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.697749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.697749 (E_RNA) where: Base-Base interactions energy: -88.834 where: short stacking energy: -62.201 Base-Backbone interact. energy: 2.114 local terms energy: -131.977722 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -24.839 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -211.839573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.839573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.839573 (E_RNA) where: Base-Base interactions energy: -79.494 where: short stacking energy: -63.186 Base-Backbone interact. energy: -0.084 local terms energy: -132.262205 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -186.519110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.519110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.519110 (E_RNA) where: Base-Base interactions energy: -62.892 where: short stacking energy: -47.736 Base-Backbone interact. energy: -2.092 local terms energy: -121.534377 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -28.184 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -741.435252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.435252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.435252 (E_RNA) where: Base-Base interactions energy: -487.294 where: short stacking energy: -215.643 Base-Backbone interact. energy: -0.272 local terms energy: -253.868626 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -69.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -732.031145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.031145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.031145 (E_RNA) where: Base-Base interactions energy: -489.141 where: short stacking energy: -207.143 Base-Backbone interact. energy: 1.248 local terms energy: -244.138442 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -70.859 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -628.602290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.602290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.602290 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -160.192 Base-Backbone interact. energy: -1.306 local terms energy: -216.725109 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -592.926736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.926736 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -179.712 Base-Backbone interact. energy: -0.008 local terms energy: -198.133175 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -49.456 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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -517.775835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.775835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.775835 (E_RNA) where: Base-Base interactions energy: -336.706 where: short stacking energy: -133.779 Base-Backbone interact. energy: -1.836 local terms energy: -179.234720 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -33.383 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -376.188455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.188455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.188455 (E_RNA) where: Base-Base interactions energy: -227.943 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.408 local terms energy: -147.837333 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -9.637 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: 421 Temperature: 1.200000 Total energy: -427.620737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.620737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.620737 (E_RNA) where: Base-Base interactions energy: -229.418 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.994 local terms energy: -197.208638 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -217.831019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.831019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.831019 (E_RNA) where: Base-Base interactions energy: -83.299 where: short stacking energy: -65.508 Base-Backbone interact. energy: -2.067 local terms energy: -132.465065 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -2.026 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -218.682483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.682483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.682483 (E_RNA) where: Base-Base interactions energy: -78.704 where: short stacking energy: -63.256 Base-Backbone interact. energy: -0.412 local terms energy: -139.566398 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -1.897 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -195.813119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.813119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.813119 (E_RNA) where: Base-Base interactions energy: -60.753 where: short stacking energy: -55.398 Base-Backbone interact. energy: 1.235 local terms energy: -136.295066 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -1.985 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -735.356382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.356382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.356382 (E_RNA) where: Base-Base interactions energy: -481.882 where: short stacking energy: -217.785 Base-Backbone interact. energy: -0.820 local terms energy: -252.653858 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -73.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -710.176629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.176629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.176629 (E_RNA) where: Base-Base interactions energy: -471.205 where: short stacking energy: -202.707 Base-Backbone interact. energy: -1.454 local terms energy: -237.517634 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -71.807 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -618.586965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.586965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.586965 (E_RNA) where: Base-Base interactions energy: -395.562 where: short stacking energy: -163.828 Base-Backbone interact. energy: -1.093 local terms energy: -221.931314 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -45.145 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -586.898770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898770 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -165.320 Base-Backbone interact. energy: 2.052 local terms energy: -201.714565 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -512.178200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.178200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178200 (E_RNA) where: Base-Base interactions energy: -302.193 where: short stacking energy: -140.131 Base-Backbone interact. energy: -1.007 local terms energy: -208.978604 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -43.390 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -384.845990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.845990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.845990 (E_RNA) where: Base-Base interactions energy: -230.310 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.847 local terms energy: -153.688952 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -21.590 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -431.127979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.127979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.127979 (E_RNA) where: Base-Base interactions energy: -265.085 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.418 local terms energy: -165.624476 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -23.339 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: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -241.569749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.569749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.569749 (E_RNA) where: Base-Base interactions energy: -114.896 where: short stacking energy: -76.003 Base-Backbone interact. energy: 0.729 local terms energy: -127.403204 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: 3.715 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -191.664788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.664788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.664788 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -44.978 Base-Backbone interact. energy: -0.644 local terms energy: -142.712032 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -4.651 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -195.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.015530 (E_RNA) where: Base-Base interactions energy: -70.468 where: short stacking energy: -63.745 Base-Backbone interact. energy: 0.173 local terms energy: -124.720202 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: 1.126 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: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -758.509684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.509684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.509684 (E_RNA) where: Base-Base interactions energy: -498.998 where: short stacking energy: -211.224 Base-Backbone interact. energy: -0.465 local terms energy: -259.046894 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -74.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -700.849369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.849369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.849369 (E_RNA) where: Base-Base interactions energy: -475.276 where: short stacking energy: -199.880 Base-Backbone interact. energy: 1.152 local terms energy: -226.725212 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -66.825 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: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -588.330509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.330509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.330509 (E_RNA) where: Base-Base interactions energy: -375.087 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.631 local terms energy: -212.612994 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -599.033012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.033012 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.386 local terms energy: -207.105153 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -531.787712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.787712 (E_RNA) where: Base-Base interactions energy: -335.698 where: short stacking energy: -155.693 Base-Backbone interact. energy: -2.166 local terms energy: -193.924408 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.805 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -385.505043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.505043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.505043 (E_RNA) where: Base-Base interactions energy: -207.209 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.645 local terms energy: -177.650756 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -388.837316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.837316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.837316 (E_RNA) where: Base-Base interactions energy: -239.569 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.461 local terms energy: -148.807503 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -11.287 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: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -247.403596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.403596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.403596 (E_RNA) where: Base-Base interactions energy: -108.218 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.306 local terms energy: -138.879322 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -231.297348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.297348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.297348 (E_RNA) where: Base-Base interactions energy: -101.461 where: short stacking energy: -73.468 Base-Backbone interact. energy: 0.482 local terms energy: -130.318225 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -15.642 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: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -207.089257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.089257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.089257 (E_RNA) where: Base-Base interactions energy: -92.125 where: short stacking energy: -65.499 Base-Backbone interact. energy: -0.427 local terms energy: -114.536810 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -2.903 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -724.802663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.802663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.802663 (E_RNA) where: Base-Base interactions energy: -483.306 where: short stacking energy: -209.200 Base-Backbone interact. energy: 0.390 local terms energy: -241.886746 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -66.508 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: 424 Temperature: 0.950000 Total energy: -739.083818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.083818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.083818 (E_RNA) where: Base-Base interactions energy: -499.018 where: short stacking energy: -219.153 Base-Backbone interact. energy: -0.423 local terms energy: -239.642808 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -70.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -593.493350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493350 (E_RNA) where: Base-Base interactions energy: -397.331 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.199 local terms energy: -195.963882 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -46.384 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: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -590.920801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920801 (E_RNA) where: Base-Base interactions energy: -367.659 where: short stacking energy: -159.767 Base-Backbone interact. energy: -1.012 local terms energy: -222.249139 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -58.166 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -538.953321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.953321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953321 (E_RNA) where: Base-Base interactions energy: -335.364 where: short stacking energy: -157.427 Base-Backbone interact. energy: -1.776 local terms energy: -201.813386 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -411.630931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.630931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.630931 (E_RNA) where: Base-Base interactions energy: -232.433 where: short stacking energy: -125.430 Base-Backbone interact. energy: -0.566 local terms energy: -178.631982 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -30.107 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: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -372.017465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.017465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.017465 (E_RNA) where: Base-Base interactions energy: -200.999 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.475 local terms energy: -170.543109 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -19.795 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -262.170414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.170414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.170414 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -74.190 Base-Backbone interact. energy: 0.160 local terms energy: -149.990426 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -5.464 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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -208.234941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.234941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.234941 (E_RNA) where: Base-Base interactions energy: -72.866 where: short stacking energy: -67.512 Base-Backbone interact. energy: 0.233 local terms energy: -135.602325 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -206.454719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.454719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.454719 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -68.573 Base-Backbone interact. energy: -0.639 local terms energy: -121.667683 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: 5.302 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -726.418253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.418253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.418253 (E_RNA) where: Base-Base interactions energy: -487.058 where: short stacking energy: -201.772 Base-Backbone interact. energy: 5.343 local terms energy: -244.703169 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -68.732 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -734.965110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.965110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.965110 (E_RNA) where: Base-Base interactions energy: -480.211 where: short stacking energy: -211.060 Base-Backbone interact. energy: -0.558 local terms energy: -254.196160 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -75.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -609.855505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.855505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.855505 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.768 local terms energy: -221.236632 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -55.925 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: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -575.493175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493175 (E_RNA) where: Base-Base interactions energy: -358.604 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.157 local terms energy: -216.732067 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -49.876 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -546.915300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.915300 (E_RNA) where: Base-Base interactions energy: -343.658 where: short stacking energy: -158.679 Base-Backbone interact. energy: -1.123 local terms energy: -202.134493 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.656 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -441.029274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.029274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.029274 (E_RNA) where: Base-Base interactions energy: -265.227 where: short stacking energy: -141.396 Base-Backbone interact. energy: 2.892 local terms energy: -178.693897 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -37.467 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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -391.683574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.683574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.683574 (E_RNA) where: Base-Base interactions energy: -207.280 where: short stacking energy: -117.095 Base-Backbone interact. energy: 3.877 local terms energy: -188.281004 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -25.067 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -270.136495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.136495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.136495 (E_RNA) where: Base-Base interactions energy: -139.195 where: short stacking energy: -87.697 Base-Backbone interact. energy: -0.681 local terms energy: -130.260591 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -5.465 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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -208.928620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.928620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.928620 (E_RNA) where: Base-Base interactions energy: -88.118 where: short stacking energy: -59.784 Base-Backbone interact. energy: 11.018 local terms energy: -131.828719 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -0.344 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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -192.957729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.957729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.957729 (E_RNA) where: Base-Base interactions energy: -59.584 where: short stacking energy: -33.966 Base-Backbone interact. energy: -2.365 local terms energy: -131.008526 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.420 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: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -752.857485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.857485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.857485 (E_RNA) where: Base-Base interactions energy: -505.661 where: short stacking energy: -219.168 Base-Backbone interact. energy: -0.788 local terms energy: -246.408358 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -77.714 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -699.736583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.736583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.736583 (E_RNA) where: Base-Base interactions energy: -475.790 where: short stacking energy: -207.313 Base-Backbone interact. energy: 3.942 local terms energy: -227.888662 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -63.965 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -644.619815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.619815 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -183.781 Base-Backbone interact. energy: -3.802 local terms energy: -220.845367 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -61.335 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -559.648427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648427 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.888 local terms energy: -202.491320 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -47.747 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: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -545.274346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.274346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.274346 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.329 local terms energy: -208.326319 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -49.541 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -389.328409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.328409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.328409 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.171 local terms energy: -175.837106 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -371.605129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.605129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.605129 (E_RNA) where: Base-Base interactions energy: -213.096 where: short stacking energy: -122.821 Base-Backbone interact. energy: -0.861 local terms energy: -157.648254 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -22.404 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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -263.506308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.506308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.506308 (E_RNA) where: Base-Base interactions energy: -146.411 where: short stacking energy: -77.594 Base-Backbone interact. energy: -0.687 local terms energy: -116.408194 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -0.642 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -199.974160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.974160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.974160 (E_RNA) where: Base-Base interactions energy: -71.543 where: short stacking energy: -47.844 Base-Backbone interact. energy: -0.568 local terms energy: -127.862992 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: 5.510 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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -197.075423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.075423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.075423 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -57.772 Base-Backbone interact. energy: -0.395 local terms energy: -132.454704 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -7.892 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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -744.709516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.709516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.709516 (E_RNA) where: Base-Base interactions energy: -506.172 where: short stacking energy: -216.598 Base-Backbone interact. energy: 0.589 local terms energy: -239.126172 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -68.958 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -720.119652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.119652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.119652 (E_RNA) where: Base-Base interactions energy: -492.617 where: short stacking energy: -202.237 Base-Backbone interact. energy: 4.411 local terms energy: -231.913339 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -63.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -641.744479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.744479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.744479 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.791 local terms energy: -229.371721 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -590.299792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299792 (E_RNA) where: Base-Base interactions energy: -370.360 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.841 local terms energy: -219.098283 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -515.937987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.937987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.937987 (E_RNA) where: Base-Base interactions energy: -317.417 where: short stacking energy: -160.166 Base-Backbone interact. energy: -1.443 local terms energy: -197.078572 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -44.730 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -392.310165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.310165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.310165 (E_RNA) where: Base-Base interactions energy: -225.025 where: short stacking energy: -98.915 Base-Backbone interact. energy: -0.554 local terms energy: -166.730406 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -15.629 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: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -385.384663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.384663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.384663 (E_RNA) where: Base-Base interactions energy: -206.265 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.546 local terms energy: -178.573884 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -23.689 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -285.295069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.295069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.295069 (E_RNA) where: Base-Base interactions energy: -132.721 where: short stacking energy: -76.285 Base-Backbone interact. energy: -0.336 local terms energy: -152.237306 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -11.239 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -195.865158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.865158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.865158 (E_RNA) where: Base-Base interactions energy: -58.669 where: short stacking energy: -58.031 Base-Backbone interact. energy: 1.057 local terms energy: -138.253136 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: 6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -188.591387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.591387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.591387 (E_RNA) where: Base-Base interactions energy: -61.668 where: short stacking energy: -55.450 Base-Backbone interact. energy: 0.512 local terms energy: -127.435514 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: 7.094 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: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -726.107653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.107653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.107653 (E_RNA) where: Base-Base interactions energy: -495.425 where: short stacking energy: -200.479 Base-Backbone interact. energy: 4.280 local terms energy: -234.961785 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -66.220 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: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -743.228132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.228132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.228132 (E_RNA) where: Base-Base interactions energy: -496.670 where: short stacking energy: -224.235 Base-Backbone interact. energy: -1.446 local terms energy: -245.112579 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -75.003 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -640.220366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.220366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.220366 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.573 local terms energy: -222.614070 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -60.646 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -602.843507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.843507 (E_RNA) where: Base-Base interactions energy: -387.733 where: short stacking energy: -181.525 Base-Backbone interact. energy: 0.649 local terms energy: -215.759033 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -26.740 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -517.128717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.128717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128717 (E_RNA) where: Base-Base interactions energy: -321.282 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.524 local terms energy: -195.323172 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -415.109598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.109598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.109598 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.306 local terms energy: -187.305401 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -43.747 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: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -382.114745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.114745 (E_RNA) where: Base-Base interactions energy: -199.198 where: short stacking energy: -102.269 Base-Backbone interact. energy: -1.295 local terms energy: -181.622597 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -28.979 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -269.485530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.485530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.485530 (E_RNA) where: Base-Base interactions energy: -119.773 where: short stacking energy: -54.929 Base-Backbone interact. energy: 0.827 local terms energy: -150.539402 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -28.211 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: 428 Temperature: 1.300000 Total energy: -259.639679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.639679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.639679 (E_RNA) where: Base-Base interactions energy: -122.720 where: short stacking energy: -66.379 Base-Backbone interact. energy: -1.022 local terms energy: -135.898172 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -185.745982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.745982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.745982 (E_RNA) where: Base-Base interactions energy: -47.694 where: short stacking energy: -45.708 Base-Backbone interact. energy: -1.558 local terms energy: -136.493866 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: 0.135 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: 429 Temperature: 0.900000 Total energy: -744.275088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.275088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.275088 (E_RNA) where: Base-Base interactions energy: -505.153 where: short stacking energy: -222.581 Base-Backbone interact. energy: -1.012 local terms energy: -238.109587 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -70.433 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -745.453271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.453271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.453271 (E_RNA) where: Base-Base interactions energy: -493.281 where: short stacking energy: -208.778 Base-Backbone interact. energy: -0.668 local terms energy: -251.504384 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -73.506 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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -658.566105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.566105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.566105 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -191.371 Base-Backbone interact. energy: -0.224 local terms energy: -211.710266 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -572.989095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989095 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.089 local terms energy: -210.333085 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -551.533940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.533940 (E_RNA) where: Base-Base interactions energy: -353.865 where: short stacking energy: -148.558 Base-Backbone interact. energy: 0.255 local terms energy: -197.924081 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -47.526 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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -410.927454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.927454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.927454 (E_RNA) where: Base-Base interactions energy: -248.210 where: short stacking energy: -125.009 Base-Backbone interact. energy: 0.177 local terms energy: -162.894508 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -22.039 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: 429 Temperature: 1.200000 Total energy: -373.341831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.341831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.341831 (E_RNA) where: Base-Base interactions energy: -200.270 where: short stacking energy: -122.280 Base-Backbone interact. energy: -2.170 local terms energy: -170.901632 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -29.886 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -277.770190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.770190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.770190 (E_RNA) where: Base-Base interactions energy: -133.135 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.353 local terms energy: -144.282096 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -11.624 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -246.149489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.149489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.149489 (E_RNA) where: Base-Base interactions energy: -115.047 where: short stacking energy: -63.948 Base-Backbone interact. energy: -0.754 local terms energy: -130.348545 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: 8.761 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -185.318223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.318223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.318223 (E_RNA) where: Base-Base interactions energy: -53.539 where: short stacking energy: -45.867 Base-Backbone interact. energy: 3.763 local terms energy: -135.542832 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -745.629427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.629427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.629427 (E_RNA) where: Base-Base interactions energy: -487.716 where: short stacking energy: -230.590 Base-Backbone interact. energy: -0.118 local terms energy: -257.795114 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -74.884 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -724.066174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.066174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.066174 (E_RNA) where: Base-Base interactions energy: -489.349 where: short stacking energy: -202.976 Base-Backbone interact. energy: 0.632 local terms energy: -235.349134 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -64.822 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -624.295994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.295994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.295994 (E_RNA) where: Base-Base interactions energy: -402.707 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.184 local terms energy: -221.404794 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -52.823 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: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -594.781967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.781967 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -175.939 Base-Backbone interact. energy: 0.897 local terms energy: -208.014094 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -55.165 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -541.727844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.727844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727844 (E_RNA) where: Base-Base interactions energy: -343.094 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.614 local terms energy: -198.019863 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -49.834 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -433.425408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.425408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.425408 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.580 local terms energy: -190.676713 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -380.744055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.744055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.744055 (E_RNA) where: Base-Base interactions energy: -235.273 where: short stacking energy: -110.817 Base-Backbone interact. energy: -1.047 local terms energy: -144.423317 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -290.296949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.296949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.296949 (E_RNA) where: Base-Base interactions energy: -153.031 where: short stacking energy: -83.664 Base-Backbone interact. energy: -1.083 local terms energy: -136.183081 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -11.662 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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -207.235443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.235443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.235443 (E_RNA) where: Base-Base interactions energy: -68.584 where: short stacking energy: -60.265 Base-Backbone interact. energy: -1.639 local terms energy: -137.013150 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -24.845 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -175.570819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.570819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.570819 (E_RNA) where: Base-Base interactions energy: -61.235 where: short stacking energy: -50.039 Base-Backbone interact. energy: -1.586 local terms energy: -112.749980 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.568 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -752.301065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.301065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.301065 (E_RNA) where: Base-Base interactions energy: -499.355 where: short stacking energy: -221.767 Base-Backbone interact. energy: -0.641 local terms energy: -252.305173 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -74.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -706.324458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.324458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.324458 (E_RNA) where: Base-Base interactions energy: -488.554 where: short stacking energy: -204.520 Base-Backbone interact. energy: 1.150 local terms energy: -218.920798 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -636.870177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.870177 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -185.390 Base-Backbone interact. energy: -0.980 local terms energy: -225.266817 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -567.826846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.826846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826846 (E_RNA) where: Base-Base interactions energy: -355.265 where: short stacking energy: -168.578 Base-Backbone interact. energy: -1.515 local terms energy: -211.046932 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -485.495514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.495514 (E_RNA) where: Base-Base interactions energy: -302.459 where: short stacking energy: -142.634 Base-Backbone interact. energy: -1.014 local terms energy: -182.022159 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -39.833 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -431.266126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.266126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.266126 (E_RNA) where: Base-Base interactions energy: -268.158 where: short stacking energy: -126.720 Base-Backbone interact. energy: -2.235 local terms energy: -160.872844 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -23.715 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -379.492770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.492770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.492770 (E_RNA) where: Base-Base interactions energy: -235.237 where: short stacking energy: -107.427 Base-Backbone interact. energy: -1.716 local terms energy: -142.540565 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -286.441030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.441030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.441030 (E_RNA) where: Base-Base interactions energy: -132.677 where: short stacking energy: -85.210 Base-Backbone interact. energy: -0.179 local terms energy: -153.584210 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -198.634366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.634366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.634366 (E_RNA) where: Base-Base interactions energy: -59.300 where: short stacking energy: -42.596 Base-Backbone interact. energy: 1.901 local terms energy: -141.235403 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.594 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: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -177.580968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.580968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.580968 (E_RNA) where: Base-Base interactions energy: -50.530 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.675 local terms energy: -126.375273 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: 6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -713.630436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.630436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.630436 (E_RNA) where: Base-Base interactions energy: -464.350 where: short stacking energy: -198.383 Base-Backbone interact. energy: -1.904 local terms energy: -247.376492 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -65.358 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: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -739.710349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.710349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.710349 (E_RNA) where: Base-Base interactions energy: -503.450 where: short stacking energy: -225.821 Base-Backbone interact. energy: -0.606 local terms energy: -235.654032 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -77.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -620.576412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.576412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.576412 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -176.477 Base-Backbone interact. energy: -0.541 local terms energy: -210.112500 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -590.775999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.775999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775999 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -183.549 Base-Backbone interact. energy: -0.407 local terms energy: -195.971401 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -478.842675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.842675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.842675 (E_RNA) where: Base-Base interactions energy: -289.448 where: short stacking energy: -125.567 Base-Backbone interact. energy: -0.571 local terms energy: -188.822863 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -31.690 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -442.029084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.029084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.029084 (E_RNA) where: Base-Base interactions energy: -268.621 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.228 local terms energy: -173.180115 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -27.721 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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -364.784076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.784076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.784076 (E_RNA) where: Base-Base interactions energy: -207.046 where: short stacking energy: -107.761 Base-Backbone interact. energy: 1.705 local terms energy: -159.443152 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -13.542 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: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -278.110397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.110397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.110397 (E_RNA) where: Base-Base interactions energy: -127.311 where: short stacking energy: -70.729 Base-Backbone interact. energy: -1.233 local terms energy: -149.566402 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -2.294 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: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -204.088735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.088735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.088735 (E_RNA) where: Base-Base interactions energy: -79.380 where: short stacking energy: -50.251 Base-Backbone interact. energy: 0.129 local terms energy: -124.837360 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -191.890504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.890504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.890504 (E_RNA) where: Base-Base interactions energy: -73.625 where: short stacking energy: -38.609 Base-Backbone interact. energy: -1.229 local terms energy: -117.036622 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: 19.677 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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -740.074840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.074840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.074840 (E_RNA) where: Base-Base interactions energy: -483.255 where: short stacking energy: -206.037 Base-Backbone interact. energy: 0.565 local terms energy: -257.384868 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -66.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -729.308916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.308916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.308916 (E_RNA) where: Base-Base interactions energy: -480.848 where: short stacking energy: -211.120 Base-Backbone interact. energy: -0.808 local terms energy: -247.652854 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -73.797 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: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -601.063018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063018 (E_RNA) where: Base-Base interactions energy: -385.930 where: short stacking energy: -155.964 Base-Backbone interact. energy: 0.129 local terms energy: -215.262091 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -523.691616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.691616 (E_RNA) where: Base-Base interactions energy: -324.686 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.402 local terms energy: -198.604435 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -554.594854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.594854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.594854 (E_RNA) where: Base-Base interactions energy: -353.777 where: short stacking energy: -155.644 Base-Backbone interact. energy: 0.867 local terms energy: -201.685121 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -457.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.919650 (E_RNA) where: Base-Base interactions energy: -291.424 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.262 local terms energy: -166.233796 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -25.982 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: 433 Temperature: 1.200000 Total energy: -337.500998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.500998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.500998 (E_RNA) where: Base-Base interactions energy: -191.024 where: short stacking energy: -99.806 Base-Backbone interact. energy: -1.111 local terms energy: -145.366364 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -220.380460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.380460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.380460 (E_RNA) where: Base-Base interactions energy: -78.525 where: short stacking energy: -54.227 Base-Backbone interact. energy: -1.144 local terms energy: -140.711108 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -21.749 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -247.972568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.972568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.972568 (E_RNA) where: Base-Base interactions energy: -109.411 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.425 local terms energy: -138.136476 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -1.540 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: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -186.486331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.486331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.486331 (E_RNA) where: Base-Base interactions energy: -44.789 where: short stacking energy: -33.684 Base-Backbone interact. energy: -1.626 local terms energy: -140.071272 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: 5.537 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -747.319873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.319873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.319873 (E_RNA) where: Base-Base interactions energy: -494.662 where: short stacking energy: -216.072 Base-Backbone interact. energy: -0.151 local terms energy: -252.506859 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -72.060 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -724.612072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.612072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.612072 (E_RNA) where: Base-Base interactions energy: -470.301 where: short stacking energy: -199.949 Base-Backbone interact. energy: -1.645 local terms energy: -252.665545 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -69.484 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: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -594.116127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.116127 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -159.189 Base-Backbone interact. energy: 2.055 local terms energy: -217.401563 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -38.451 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: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -512.391083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.391083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.391083 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -159.242 Base-Backbone interact. energy: 0.000 local terms energy: -191.809023 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -555.471059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.471059 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.687 local terms energy: -209.475930 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -429.572991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.572991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.572991 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.267 local terms energy: -172.554851 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -24.194 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -334.356673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.356673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.356673 (E_RNA) where: Base-Base interactions energy: -180.900 where: short stacking energy: -85.744 Base-Backbone interact. energy: -0.725 local terms energy: -152.731579 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -9.318 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -231.756825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.756825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.756825 (E_RNA) where: Base-Base interactions energy: -102.342 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.416 local terms energy: -128.999451 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: 9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -242.733555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.733555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.733555 (E_RNA) where: Base-Base interactions energy: -99.728 where: short stacking energy: -60.028 Base-Backbone interact. energy: -1.446 local terms energy: -141.560164 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -4.283 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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -197.848395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.848395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.848395 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -61.192 Base-Backbone interact. energy: 3.739 local terms energy: -126.596717 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -6.680 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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -771.975343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.975343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.975343 (E_RNA) where: Base-Base interactions energy: -526.798 where: short stacking energy: -229.057 Base-Backbone interact. energy: 0.132 local terms energy: -245.309246 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -73.708 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: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -718.655141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.655141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.655141 (E_RNA) where: Base-Base interactions energy: -479.649 where: short stacking energy: -206.748 Base-Backbone interact. energy: -1.676 local terms energy: -237.330144 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -65.426 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -609.035012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.035012 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -176.200 Base-Backbone interact. energy: -2.496 local terms energy: -221.568308 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -573.247496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247496 (E_RNA) where: Base-Base interactions energy: -358.295 where: short stacking energy: -157.644 Base-Backbone interact. energy: 1.252 local terms energy: -216.204456 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -506.486415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.486415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.486415 (E_RNA) where: Base-Base interactions energy: -320.982 where: short stacking energy: -160.103 Base-Backbone interact. energy: 2.569 local terms energy: -188.073345 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -33.611 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -434.245706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.245706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.245706 (E_RNA) where: Base-Base interactions energy: -252.344 where: short stacking energy: -125.385 Base-Backbone interact. energy: 0.173 local terms energy: -182.074904 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -25.470 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -357.452611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.452611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.452611 (E_RNA) where: Base-Base interactions energy: -165.945 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.492 local terms energy: -191.015364 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -271.118627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.118627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.118627 (E_RNA) where: Base-Base interactions energy: -120.465 where: short stacking energy: -60.632 Base-Backbone interact. energy: -0.824 local terms energy: -149.829747 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -18.632 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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -217.873902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.873902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.873902 (E_RNA) where: Base-Base interactions energy: -71.185 where: short stacking energy: -63.442 Base-Backbone interact. energy: -0.261 local terms energy: -146.428200 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -204.492443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.492443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.492443 (E_RNA) where: Base-Base interactions energy: -72.441 where: short stacking energy: -65.765 Base-Backbone interact. energy: -1.017 local terms energy: -131.034435 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -3.303 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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -762.074532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.074532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.074532 (E_RNA) where: Base-Base interactions energy: -503.584 where: short stacking energy: -226.423 Base-Backbone interact. energy: -0.635 local terms energy: -257.855613 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -77.831 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: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -718.617045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.617045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.617045 (E_RNA) where: Base-Base interactions energy: -478.077 where: short stacking energy: -193.748 Base-Backbone interact. energy: -0.704 local terms energy: -239.836207 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -63.497 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: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -610.531757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.531757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.531757 (E_RNA) where: Base-Base interactions energy: -385.550 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.490 local terms energy: -224.491859 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -56.054 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: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -596.281641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281641 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -182.119 Base-Backbone interact. energy: -0.653 local terms energy: -195.901300 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -53.547 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -521.941277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.941277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.941277 (E_RNA) where: Base-Base interactions energy: -314.944 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.508 local terms energy: -206.489289 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -50.756 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: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -430.185079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.185079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.185079 (E_RNA) where: Base-Base interactions energy: -254.238 where: short stacking energy: -124.595 Base-Backbone interact. energy: 3.041 local terms energy: -178.987871 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -28.457 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: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -338.501171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.501171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.501171 (E_RNA) where: Base-Base interactions energy: -201.937 where: short stacking energy: -107.162 Base-Backbone interact. energy: -1.980 local terms energy: -134.584127 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -277.374237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.374237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.374237 (E_RNA) where: Base-Base interactions energy: -143.241 where: short stacking energy: -87.450 Base-Backbone interact. energy: 0.390 local terms energy: -134.522721 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -11.808 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -204.770461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.770461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.770461 (E_RNA) where: Base-Base interactions energy: -69.515 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.758 local terms energy: -134.497375 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: 5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -183.249011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.249011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.249011 (E_RNA) where: Base-Base interactions energy: -52.350 where: short stacking energy: -48.245 Base-Backbone interact. energy: -1.580 local terms energy: -129.319283 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: 5.626 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -747.055230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.055230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.055230 (E_RNA) where: Base-Base interactions energy: -491.573 where: short stacking energy: -208.805 Base-Backbone interact. energy: -1.328 local terms energy: -254.154369 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -72.620 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -704.691707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.691707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.691707 (E_RNA) where: Base-Base interactions energy: -468.080 where: short stacking energy: -195.149 Base-Backbone interact. energy: -1.140 local terms energy: -235.471953 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -64.819 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -638.789312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.789312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.789312 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -172.113 Base-Backbone interact. energy: -0.487 local terms energy: -232.075300 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -57.930 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -580.728055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.728055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728055 (E_RNA) where: Base-Base interactions energy: -372.025 where: short stacking energy: -178.236 Base-Backbone interact. energy: 1.134 local terms energy: -209.836721 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.560 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: 437 Temperature: 1.100000 Total energy: -506.317343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.317343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.317343 (E_RNA) where: Base-Base interactions energy: -304.168 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.640 local terms energy: -201.508851 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -44.905 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -430.608532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.608532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.608532 (E_RNA) where: Base-Base interactions energy: -246.100 where: short stacking energy: -130.712 Base-Backbone interact. energy: -1.095 local terms energy: -183.413602 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -36.247 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -348.595520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.595520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.595520 (E_RNA) where: Base-Base interactions energy: -197.339 where: short stacking energy: -93.154 Base-Backbone interact. energy: -1.173 local terms energy: -150.084004 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -30.264 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -257.617412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.617412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.617412 (E_RNA) where: Base-Base interactions energy: -103.490 where: short stacking energy: -62.880 Base-Backbone interact. energy: -1.707 local terms energy: -152.420190 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -217.922759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.922759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.922759 (E_RNA) where: Base-Base interactions energy: -73.721 where: short stacking energy: -52.871 Base-Backbone interact. energy: 2.716 local terms energy: -146.917929 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -8.956 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -204.943096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.943096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.943096 (E_RNA) where: Base-Base interactions energy: -64.811 where: short stacking energy: -61.467 Base-Backbone interact. energy: -1.679 local terms energy: -138.453806 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -21.356 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -753.363482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.363482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.363482 (E_RNA) where: Base-Base interactions energy: -513.910 where: short stacking energy: -233.269 Base-Backbone interact. energy: 1.655 local terms energy: -241.108571 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -73.910 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -699.406446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.406446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.406446 (E_RNA) where: Base-Base interactions energy: -462.672 where: short stacking energy: -206.116 Base-Backbone interact. energy: 1.362 local terms energy: -238.097076 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -31.402 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -622.087034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.087034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.087034 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -165.704 Base-Backbone interact. energy: -1.192 local terms energy: -221.680518 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -30.541 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: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -568.419586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.419586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.419586 (E_RNA) where: Base-Base interactions energy: -348.154 where: short stacking energy: -155.688 Base-Backbone interact. energy: -1.872 local terms energy: -218.393689 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -47.206 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: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -508.708133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708133 (E_RNA) where: Base-Base interactions energy: -326.520 where: short stacking energy: -143.483 Base-Backbone interact. energy: 2.241 local terms energy: -184.428650 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -38.334 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: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -421.740906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.740906 (E_RNA) where: Base-Base interactions energy: -231.536 where: short stacking energy: -115.381 Base-Backbone interact. energy: -1.905 local terms energy: -188.300114 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -28.294 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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -390.136568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.136568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.136568 (E_RNA) where: Base-Base interactions energy: -238.196 where: short stacking energy: -116.783 Base-Backbone interact. energy: 0.277 local terms energy: -152.217029 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -273.105061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.105061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.105061 (E_RNA) where: Base-Base interactions energy: -130.232 where: short stacking energy: -66.391 Base-Backbone interact. energy: 1.979 local terms energy: -144.852407 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -14.048 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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -210.982381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.982381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.982381 (E_RNA) where: Base-Base interactions energy: -94.714 where: short stacking energy: -77.515 Base-Backbone interact. energy: -1.544 local terms energy: -114.723978 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -188.687779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.687779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.687779 (E_RNA) where: Base-Base interactions energy: -57.756 where: short stacking energy: -49.980 Base-Backbone interact. energy: -2.121 local terms energy: -128.810665 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: 7.630 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -757.851047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.851047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.851047 (E_RNA) where: Base-Base interactions energy: -514.373 where: short stacking energy: -224.215 Base-Backbone interact. energy: -0.448 local terms energy: -243.029275 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -72.904 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -627.484292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.484292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.484292 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -177.500 Base-Backbone interact. energy: -0.880 local terms energy: -215.270643 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -61.507 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: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -684.039254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.039254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.039254 (E_RNA) where: Base-Base interactions energy: -458.274 where: short stacking energy: -196.323 Base-Backbone interact. energy: -0.816 local terms energy: -224.948659 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -65.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -530.517632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517632 (E_RNA) where: Base-Base interactions energy: -334.089 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.719 local terms energy: -195.709410 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -46.115 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: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -540.331364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.331364 (E_RNA) where: Base-Base interactions energy: -351.155 where: short stacking energy: -161.406 Base-Backbone interact. energy: -1.068 local terms energy: -188.108391 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -40.404 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -410.878560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.878560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.878560 (E_RNA) where: Base-Base interactions energy: -242.474 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.262 local terms energy: -168.143034 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -31.663 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: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -362.175475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.175475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.175475 (E_RNA) where: Base-Base interactions energy: -211.977 where: short stacking energy: -127.166 Base-Backbone interact. energy: 0.832 local terms energy: -151.030980 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -27.838 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -218.769750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.769750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.769750 (E_RNA) where: Base-Base interactions energy: -82.462 where: short stacking energy: -52.524 Base-Backbone interact. energy: -0.458 local terms energy: -135.849962 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: 0.442 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -196.900631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.900631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.900631 (E_RNA) where: Base-Base interactions energy: -68.936 where: short stacking energy: -60.416 Base-Backbone interact. energy: -0.808 local terms energy: -127.156395 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -1.607 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -188.911849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.911849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.911849 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -52.238 Base-Backbone interact. energy: 1.321 local terms energy: -126.855545 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -762.683485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.683485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.683485 (E_RNA) where: Base-Base interactions energy: -515.081 where: short stacking energy: -222.532 Base-Backbone interact. energy: -0.204 local terms energy: -247.398877 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -32.231 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -640.878600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.878600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.878600 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.597 local terms energy: -206.048887 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.361 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -700.042101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.042101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.042101 (E_RNA) where: Base-Base interactions energy: -454.520 where: short stacking energy: -193.460 Base-Backbone interact. energy: -1.697 local terms energy: -243.824228 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -65.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -542.283497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.283497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283497 (E_RNA) where: Base-Base interactions energy: -321.563 where: short stacking energy: -146.086 Base-Backbone interact. energy: -1.278 local terms energy: -219.442248 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -533.192465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.192465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192465 (E_RNA) where: Base-Base interactions energy: -329.345 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.856 local terms energy: -202.991506 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -47.106 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: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -366.313307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.313307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.313307 (E_RNA) where: Base-Base interactions energy: -185.806 where: short stacking energy: -92.410 Base-Backbone interact. energy: 2.388 local terms energy: -182.895574 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -21.859 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -358.700253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.700253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.700253 (E_RNA) where: Base-Base interactions energy: -179.243 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.092 local terms energy: -179.364307 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -233.196630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.196630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.196630 (E_RNA) where: Base-Base interactions energy: -79.872 where: short stacking energy: -67.833 Base-Backbone interact. energy: 1.557 local terms energy: -154.881493 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -197.681309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.681309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.681309 (E_RNA) where: Base-Base interactions energy: -76.518 where: short stacking energy: -45.039 Base-Backbone interact. energy: 0.866 local terms energy: -122.029036 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.557 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -200.526494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.526494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.526494 (E_RNA) where: Base-Base interactions energy: -82.833 where: short stacking energy: -44.227 Base-Backbone interact. energy: -1.297 local terms energy: -116.396310 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: 9.696 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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -753.423596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.423596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.423596 (E_RNA) where: Base-Base interactions energy: -496.746 where: short stacking energy: -211.835 Base-Backbone interact. energy: -1.571 local terms energy: -255.106191 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -77.409 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -709.955926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.955926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.955926 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -195.851 Base-Backbone interact. energy: -0.485 local terms energy: -235.182013 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -639.667847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.667847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.667847 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.518 local terms energy: -220.136402 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -52.814 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -559.477718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.477718 (E_RNA) where: Base-Base interactions energy: -358.645 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.886 local terms energy: -199.946541 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -45.025 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: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -522.798144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.798144 (E_RNA) where: Base-Base interactions energy: -316.060 where: short stacking energy: -143.318 Base-Backbone interact. energy: -1.680 local terms energy: -205.058452 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -359.655906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.655906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.655906 (E_RNA) where: Base-Base interactions energy: -188.594 where: short stacking energy: -102.405 Base-Backbone interact. energy: -1.389 local terms energy: -169.672860 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -19.855 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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -382.061267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.061267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.061267 (E_RNA) where: Base-Base interactions energy: -217.545 where: short stacking energy: -106.794 Base-Backbone interact. energy: -1.089 local terms energy: -163.427449 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -14.413 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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -246.001403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.001403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.001403 (E_RNA) where: Base-Base interactions energy: -109.981 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.166 local terms energy: -135.854836 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -7.063 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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -204.133348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.133348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.133348 (E_RNA) where: Base-Base interactions energy: -90.220 where: short stacking energy: -60.373 Base-Backbone interact. energy: -1.029 local terms energy: -112.883738 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -187.168949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.168949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.168949 (E_RNA) where: Base-Base interactions energy: -61.525 where: short stacking energy: -47.208 Base-Backbone interact. energy: -1.408 local terms energy: -124.236562 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: 12.118 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: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -751.169342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.169342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.169342 (E_RNA) where: Base-Base interactions energy: -508.917 where: short stacking energy: -221.307 Base-Backbone interact. energy: -1.163 local terms energy: -241.089865 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -70.206 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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -710.298221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.298221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.298221 (E_RNA) where: Base-Base interactions energy: -454.970 where: short stacking energy: -194.826 Base-Backbone interact. energy: 0.107 local terms energy: -255.435370 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -71.654 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: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -641.157648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.157648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.157648 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -177.815 Base-Backbone interact. energy: -2.146 local terms energy: -215.678758 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -607.347030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.347030 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -183.948 Base-Backbone interact. energy: -1.183 local terms energy: -208.929879 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -49.472 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: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -535.843658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.843658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843658 (E_RNA) where: Base-Base interactions energy: -326.885 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.508 local terms energy: -208.450686 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -45.344 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: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -378.448382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.448382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.448382 (E_RNA) where: Base-Base interactions energy: -197.414 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.543 local terms energy: -180.491327 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -31.264 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -349.807213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.807213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.807213 (E_RNA) where: Base-Base interactions energy: -200.227 where: short stacking energy: -106.941 Base-Backbone interact. energy: -1.430 local terms energy: -148.150280 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -11.294 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: 442 Temperature: 1.250000 Total energy: -225.640027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.640027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.640027 (E_RNA) where: Base-Base interactions energy: -85.536 where: short stacking energy: -64.246 Base-Backbone interact. energy: -0.868 local terms energy: -139.235841 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -2.167 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: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -230.546981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.546981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.546981 (E_RNA) where: Base-Base interactions energy: -91.773 where: short stacking energy: -73.959 Base-Backbone interact. energy: 0.468 local terms energy: -139.242598 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -202.471445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.471445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.471445 (E_RNA) where: Base-Base interactions energy: -63.149 where: short stacking energy: -45.583 Base-Backbone interact. energy: -1.199 local terms energy: -138.122998 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: 9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -765.570207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.570207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.570207 (E_RNA) where: Base-Base interactions energy: -513.956 where: short stacking energy: -220.642 Base-Backbone interact. energy: -0.611 local terms energy: -251.003195 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -39.267 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -708.612486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.612486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.612486 (E_RNA) where: Base-Base interactions energy: -487.486 where: short stacking energy: -201.820 Base-Backbone interact. energy: -0.875 local terms energy: -220.251527 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -641.797639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.797639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.797639 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -187.003 Base-Backbone interact. energy: 0.242 local terms energy: -214.591565 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -55.202 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -560.248910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.248910 (E_RNA) where: Base-Base interactions energy: -351.975 where: short stacking energy: -172.333 Base-Backbone interact. energy: -1.613 local terms energy: -206.660393 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -570.482679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482679 (E_RNA) where: Base-Base interactions energy: -363.656 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.798 local terms energy: -206.028336 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -391.350360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.350360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.350360 (E_RNA) where: Base-Base interactions energy: -217.460 where: short stacking energy: -127.646 Base-Backbone interact. energy: -1.235 local terms energy: -172.656112 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -29.904 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: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -343.536370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.536370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.536370 (E_RNA) where: Base-Base interactions energy: -174.119 where: short stacking energy: -104.651 Base-Backbone interact. energy: -0.108 local terms energy: -169.308831 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -20.844 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -268.217560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.217560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.217560 (E_RNA) where: Base-Base interactions energy: -140.226 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.695 local terms energy: -127.296395 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -0.592 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -213.250210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.250210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.250210 (E_RNA) where: Base-Base interactions energy: -94.557 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.457 local terms energy: -118.235736 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.810 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -179.874590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.874590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.874590 (E_RNA) where: Base-Base interactions energy: -50.414 where: short stacking energy: -46.834 Base-Backbone interact. energy: -0.487 local terms energy: -128.973905 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: 8.328 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -753.493852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.493852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.493852 (E_RNA) where: Base-Base interactions energy: -503.387 where: short stacking energy: -226.799 Base-Backbone interact. energy: -0.530 local terms energy: -249.576895 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -74.388 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -700.196054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.196054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.196054 (E_RNA) where: Base-Base interactions energy: -466.328 where: short stacking energy: -200.460 Base-Backbone interact. energy: -1.145 local terms energy: -232.722570 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -60.069 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -639.966207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.966207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.966207 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -178.996 Base-Backbone interact. energy: 0.224 local terms energy: -222.249218 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -53.459 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -567.008709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008709 (E_RNA) where: Base-Base interactions energy: -362.270 where: short stacking energy: -165.162 Base-Backbone interact. energy: -1.017 local terms energy: -203.721700 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -43.471 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -588.924631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924631 (E_RNA) where: Base-Base interactions energy: -367.498 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.671 local terms energy: -220.755311 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -57.920 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -445.810525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.810525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.810525 (E_RNA) where: Base-Base interactions energy: -266.797 where: short stacking energy: -110.609 Base-Backbone interact. energy: -1.408 local terms energy: -177.605552 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -321.452813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.452813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.452813 (E_RNA) where: Base-Base interactions energy: -172.832 where: short stacking energy: -81.812 Base-Backbone interact. energy: 0.456 local terms energy: -149.077629 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -8.815 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -243.331934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.331934 (E_RNA) where: Base-Base interactions energy: -99.730 where: short stacking energy: -69.873 Base-Backbone interact. energy: -1.063 local terms energy: -142.539207 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -25.150 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: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -188.530066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.530066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.530066 (E_RNA) where: Base-Base interactions energy: -54.919 where: short stacking energy: -39.565 Base-Backbone interact. energy: -2.023 local terms energy: -131.587801 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: 8.789 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: 444 Temperature: 1.350000 Total energy: -219.517808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.517808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.517808 (E_RNA) where: Base-Base interactions energy: -84.644 where: short stacking energy: -61.478 Base-Backbone interact. energy: -0.835 local terms energy: -134.038958 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -763.741615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.741615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.741615 (E_RNA) where: Base-Base interactions energy: -512.361 where: short stacking energy: -231.456 Base-Backbone interact. energy: -0.294 local terms energy: -251.086320 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -79.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -697.225267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.225267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.225267 (E_RNA) where: Base-Base interactions energy: -462.377 where: short stacking energy: -192.140 Base-Backbone interact. energy: -0.162 local terms energy: -234.686078 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -32.365 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: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -617.093911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.093911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.093911 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.850 local terms energy: -229.206648 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -51.324 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -600.706373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.706373 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -176.802 Base-Backbone interact. energy: -0.825 local terms energy: -212.212639 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -534.762178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.762178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.762178 (E_RNA) where: Base-Base interactions energy: -320.677 where: short stacking energy: -150.252 Base-Backbone interact. energy: -1.614 local terms energy: -212.471906 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -47.864 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: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -488.145011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.145011 (E_RNA) where: Base-Base interactions energy: -301.661 where: short stacking energy: -144.990 Base-Backbone interact. energy: -1.110 local terms energy: -185.374342 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -302.162899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.162899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.162899 (E_RNA) where: Base-Base interactions energy: -167.642 where: short stacking energy: -83.794 Base-Backbone interact. energy: -0.567 local terms energy: -133.954103 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -7.752 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: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -224.959211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.959211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.959211 (E_RNA) where: Base-Base interactions energy: -91.376 where: short stacking energy: -63.411 Base-Backbone interact. energy: 1.009 local terms energy: -134.592341 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: 4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -220.957192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.957192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.957192 (E_RNA) where: Base-Base interactions energy: -76.556 where: short stacking energy: -57.833 Base-Backbone interact. energy: -0.528 local terms energy: -143.874056 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -7.009 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: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -205.884627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.884627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.884627 (E_RNA) where: Base-Base interactions energy: -78.135 where: short stacking energy: -49.734 Base-Backbone interact. energy: -1.899 local terms energy: -125.850177 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: 5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -773.110978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.110978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.110978 (E_RNA) where: Base-Base interactions energy: -520.567 where: short stacking energy: -230.559 Base-Backbone interact. energy: -0.910 local terms energy: -251.634486 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -72.109 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: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -712.408961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.408961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.408961 (E_RNA) where: Base-Base interactions energy: -478.785 where: short stacking energy: -193.548 Base-Backbone interact. energy: 0.377 local terms energy: -234.000339 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -592.439279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439279 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.649 local terms energy: -208.785941 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -47.627 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -576.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739546 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -167.866 Base-Backbone interact. energy: -1.716 local terms energy: -212.795583 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -44.148 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -531.468635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.468635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.468635 (E_RNA) where: Base-Base interactions energy: -339.934 where: short stacking energy: -152.149 Base-Backbone interact. energy: 2.722 local terms energy: -194.257475 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -43.362 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -503.622666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.622666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.622666 (E_RNA) where: Base-Base interactions energy: -318.244 where: short stacking energy: -154.104 Base-Backbone interact. energy: -1.600 local terms energy: -183.779074 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -41.583 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -341.517429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.517429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.517429 (E_RNA) where: Base-Base interactions energy: -181.719 where: short stacking energy: -94.553 Base-Backbone interact. energy: -1.074 local terms energy: -158.723546 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -213.254687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.254687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.254687 (E_RNA) where: Base-Base interactions energy: -70.079 where: short stacking energy: -57.049 Base-Backbone interact. energy: -0.344 local terms energy: -142.832105 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -8.115 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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -199.296189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.296189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.296189 (E_RNA) where: Base-Base interactions energy: -62.154 where: short stacking energy: -37.902 Base-Backbone interact. energy: -0.594 local terms energy: -136.548759 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: 5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -203.921111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.921111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.921111 (E_RNA) where: Base-Base interactions energy: -83.518 where: short stacking energy: -44.718 Base-Backbone interact. energy: -0.126 local terms energy: -120.276423 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: 3.536 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: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -755.455892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.455892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.455892 (E_RNA) where: Base-Base interactions energy: -503.513 where: short stacking energy: -215.452 Base-Backbone interact. energy: -0.618 local terms energy: -251.324713 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -74.186 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: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -717.834072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.834072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.834072 (E_RNA) where: Base-Base interactions energy: -471.462 where: short stacking energy: -206.485 Base-Backbone interact. energy: 0.031 local terms energy: -246.403579 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -32.989 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -593.227936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.227936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227936 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -160.068 Base-Backbone interact. energy: -1.338 local terms energy: -207.158927 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -42.417 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -535.674335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.674335 (E_RNA) where: Base-Base interactions energy: -341.983 where: short stacking energy: -159.463 Base-Backbone interact. energy: 0.515 local terms energy: -194.206068 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -40.113 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -558.855381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855381 (E_RNA) where: Base-Base interactions energy: -360.479 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.968 local terms energy: -197.407860 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -499.488321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.488321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.488321 (E_RNA) where: Base-Base interactions energy: -314.254 where: short stacking energy: -161.040 Base-Backbone interact. energy: 0.867 local terms energy: -186.101249 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -355.601711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.601711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.601711 (E_RNA) where: Base-Base interactions energy: -177.574 where: short stacking energy: -89.298 Base-Backbone interact. energy: 0.934 local terms energy: -178.961445 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -15.339 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: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -223.474649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.474649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.474649 (E_RNA) where: Base-Base interactions energy: -77.952 where: short stacking energy: -65.359 Base-Backbone interact. energy: 0.362 local terms energy: -145.885206 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -17.833 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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -209.832845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.832845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.832845 (E_RNA) where: Base-Base interactions energy: -72.127 where: short stacking energy: -58.741 Base-Backbone interact. energy: -1.514 local terms energy: -136.191405 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: 3.580 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -205.470023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.470023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.470023 (E_RNA) where: Base-Base interactions energy: -92.209 where: short stacking energy: -49.196 Base-Backbone interact. energy: 9.853 local terms energy: -123.114566 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: 2.256 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: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -756.155817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.155817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.155817 (E_RNA) where: Base-Base interactions energy: -491.822 where: short stacking energy: -216.254 Base-Backbone interact. energy: -0.266 local terms energy: -264.068560 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -77.607 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -713.295131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.295131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.295131 (E_RNA) where: Base-Base interactions energy: -477.839 where: short stacking energy: -204.803 Base-Backbone interact. energy: 1.171 local terms energy: -236.627442 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -64.365 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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -631.713162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.713162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.713162 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -185.455 Base-Backbone interact. energy: -0.599 local terms energy: -213.366062 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -532.474028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474028 (E_RNA) where: Base-Base interactions energy: -338.962 where: short stacking energy: -174.421 Base-Backbone interact. energy: -1.153 local terms energy: -192.358987 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -528.541879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.541879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.541879 (E_RNA) where: Base-Base interactions energy: -330.442 where: short stacking energy: -152.671 Base-Backbone interact. energy: 0.720 local terms energy: -198.819146 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -38.234 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: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -462.271114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.271114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.271114 (E_RNA) where: Base-Base interactions energy: -305.842 where: short stacking energy: -135.331 Base-Backbone interact. energy: -0.880 local terms energy: -155.548666 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -323.633673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.633673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.633673 (E_RNA) where: Base-Base interactions energy: -177.814 where: short stacking energy: -98.606 Base-Backbone interact. energy: 0.376 local terms energy: -146.195305 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -23.770 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -256.451083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.451083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.451083 (E_RNA) where: Base-Base interactions energy: -107.762 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.362 local terms energy: -148.326906 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -4.664 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: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -214.701778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.701778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.701778 (E_RNA) where: Base-Base interactions energy: -60.821 where: short stacking energy: -53.792 Base-Backbone interact. energy: 0.183 local terms energy: -154.063689 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -22.523 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -182.282578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.282578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.282578 (E_RNA) where: Base-Base interactions energy: -51.221 where: short stacking energy: -46.578 Base-Backbone interact. energy: -0.325 local terms energy: -130.736072 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: 0.306 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -752.291955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.291955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.291955 (E_RNA) where: Base-Base interactions energy: -502.187 where: short stacking energy: -212.781 Base-Backbone interact. energy: -1.120 local terms energy: -248.984081 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -71.549 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -722.850057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.850057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.850057 (E_RNA) where: Base-Base interactions energy: -487.770 where: short stacking energy: -203.220 Base-Backbone interact. energy: -1.161 local terms energy: -233.919324 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -66.366 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -629.186154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.186154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.186154 (E_RNA) where: Base-Base interactions energy: -410.167 where: short stacking energy: -164.593 Base-Backbone interact. energy: 0.505 local terms energy: -219.524431 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.207 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -543.918069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.918069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.918069 (E_RNA) where: Base-Base interactions energy: -332.516 where: short stacking energy: -168.054 Base-Backbone interact. energy: 0.486 local terms energy: -211.887716 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -52.430 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -527.882487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.882487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.882487 (E_RNA) where: Base-Base interactions energy: -318.216 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.184 local terms energy: -209.481890 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -44.959 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -460.894353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.894353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.894353 (E_RNA) where: Base-Base interactions energy: -267.918 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.807 local terms energy: -192.169388 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -351.011108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.011108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.011108 (E_RNA) where: Base-Base interactions energy: -189.254 where: short stacking energy: -100.862 Base-Backbone interact. energy: 1.843 local terms energy: -163.600296 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -268.688555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.688555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.688555 (E_RNA) where: Base-Base interactions energy: -120.374 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.660 local terms energy: -147.654230 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -21.040 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -202.203221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.203221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.203221 (E_RNA) where: Base-Base interactions energy: -80.134 where: short stacking energy: -57.284 Base-Backbone interact. energy: 0.742 local terms energy: -122.811154 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -0.921 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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -195.883140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.883140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.883140 (E_RNA) where: Base-Base interactions energy: -57.426 where: short stacking energy: -56.160 Base-Backbone interact. energy: -1.087 local terms energy: -137.370293 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: 1.374 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -748.576469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.576469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.576469 (E_RNA) where: Base-Base interactions energy: -491.097 where: short stacking energy: -216.937 Base-Backbone interact. energy: -0.203 local terms energy: -257.275957 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -76.280 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -720.934886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.934886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.934886 (E_RNA) where: Base-Base interactions energy: -479.385 where: short stacking energy: -208.739 Base-Backbone interact. energy: 0.399 local terms energy: -241.948970 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -69.167 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -618.088319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.088319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.088319 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.369 local terms energy: -201.190129 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.384 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -567.865271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865271 (E_RNA) where: Base-Base interactions energy: -359.818 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.722 local terms energy: -207.325100 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -45.756 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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -552.394189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394189 (E_RNA) where: Base-Base interactions energy: -342.850 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.647 local terms energy: -208.897037 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -480.589314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.589314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.589314 (E_RNA) where: Base-Base interactions energy: -281.904 where: short stacking energy: -135.823 Base-Backbone interact. energy: -1.559 local terms energy: -197.126588 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -37.272 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -326.472871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.472871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.472871 (E_RNA) where: Base-Base interactions energy: -166.665 where: short stacking energy: -79.968 Base-Backbone interact. energy: -1.642 local terms energy: -158.166573 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -217.709293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.709293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.709293 (E_RNA) where: Base-Base interactions energy: -86.244 where: short stacking energy: -79.287 Base-Backbone interact. energy: -0.346 local terms energy: -131.118914 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: 3.609 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: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -218.177975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.177975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.177975 (E_RNA) where: Base-Base interactions energy: -65.171 where: short stacking energy: -64.996 Base-Backbone interact. energy: -0.003 local terms energy: -153.003632 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -10.576 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: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -195.623901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.623901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.623901 (E_RNA) where: Base-Base interactions energy: -73.092 where: short stacking energy: -58.750 Base-Backbone interact. energy: 0.863 local terms energy: -123.394794 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: 14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -749.670793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.670793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.670793 (E_RNA) where: Base-Base interactions energy: -504.094 where: short stacking energy: -221.988 Base-Backbone interact. energy: -0.957 local terms energy: -244.620204 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -73.494 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -724.265954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.265954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.265954 (E_RNA) where: Base-Base interactions energy: -486.503 where: short stacking energy: -198.460 Base-Backbone interact. energy: -2.514 local terms energy: -235.248756 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -65.670 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: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -624.257111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.257111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.257111 (E_RNA) where: Base-Base interactions energy: -413.763 where: short stacking energy: -173.941 Base-Backbone interact. energy: -1.138 local terms energy: -209.356039 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.884 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: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -552.340861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.340861 (E_RNA) where: Base-Base interactions energy: -347.752 where: short stacking energy: -167.376 Base-Backbone interact. energy: -1.089 local terms energy: -203.500392 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.279 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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -513.912810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.912810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.912810 (E_RNA) where: Base-Base interactions energy: -329.185 where: short stacking energy: -143.293 Base-Backbone interact. energy: -0.663 local terms energy: -184.064974 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -39.341 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -501.446355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.446355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.446355 (E_RNA) where: Base-Base interactions energy: -309.178 where: short stacking energy: -148.796 Base-Backbone interact. energy: -1.555 local terms energy: -190.713843 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -45.755 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: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -332.810350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.810350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.810350 (E_RNA) where: Base-Base interactions energy: -188.405 where: short stacking energy: -96.172 Base-Backbone interact. energy: -1.752 local terms energy: -142.653057 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -17.530 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: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -243.685838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.685838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.685838 (E_RNA) where: Base-Base interactions energy: -107.839 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.909 local terms energy: -134.937962 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -12.095 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: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -195.682753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.682753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.682753 (E_RNA) where: Base-Base interactions energy: -76.845 where: short stacking energy: -50.010 Base-Backbone interact. energy: -0.486 local terms energy: -118.352100 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: 11.842 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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -197.546442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.546442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.546442 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -55.491 Base-Backbone interact. energy: -0.474 local terms energy: -129.938572 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -15.462 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -749.858626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.858626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.858626 (E_RNA) where: Base-Base interactions energy: -506.887 where: short stacking energy: -232.072 Base-Backbone interact. energy: -1.471 local terms energy: -241.499904 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -76.241 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: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -714.305844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.305844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.305844 (E_RNA) where: Base-Base interactions energy: -483.319 where: short stacking energy: -209.561 Base-Backbone interact. energy: -1.808 local terms energy: -229.179565 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -63.653 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: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -609.649763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.649763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.649763 (E_RNA) where: Base-Base interactions energy: -394.665 where: short stacking energy: -166.198 Base-Backbone interact. energy: -2.779 local terms energy: -212.206309 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -48.894 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: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -562.796560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.796560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.796560 (E_RNA) where: Base-Base interactions energy: -356.210 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.253 local terms energy: -206.333737 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -501.092452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.092452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.092452 (E_RNA) where: Base-Base interactions energy: -304.493 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.172 local terms energy: -196.427177 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -518.750179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.750179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.750179 (E_RNA) where: Base-Base interactions energy: -333.075 where: short stacking energy: -118.337 Base-Backbone interact. energy: -1.076 local terms energy: -184.599088 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -40.045 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -321.144315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.144315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.144315 (E_RNA) where: Base-Base interactions energy: -167.352 where: short stacking energy: -76.477 Base-Backbone interact. energy: -3.430 local terms energy: -150.362198 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -4.936 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -206.472708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.472708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.472708 (E_RNA) where: Base-Base interactions energy: -63.902 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.494 local terms energy: -142.076918 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -225.359455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.359455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.359455 (E_RNA) where: Base-Base interactions energy: -92.769 where: short stacking energy: -56.621 Base-Backbone interact. energy: -1.103 local terms energy: -131.488224 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: 2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -199.518800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.518800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.518800 (E_RNA) where: Base-Base interactions energy: -80.263 where: short stacking energy: -49.253 Base-Backbone interact. energy: 0.998 local terms energy: -120.253795 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: 6.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -742.393536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.393536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.393536 (E_RNA) where: Base-Base interactions energy: -498.156 where: short stacking energy: -217.578 Base-Backbone interact. energy: -0.961 local terms energy: -243.276065 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -701.662270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.662270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.662270 (E_RNA) where: Base-Base interactions energy: -463.344 where: short stacking energy: -199.408 Base-Backbone interact. energy: -1.608 local terms energy: -236.709985 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -64.539 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -606.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.680756 (E_RNA) where: Base-Base interactions energy: -389.531 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.349 local terms energy: -216.801491 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -43.454 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -540.790947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.790947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.790947 (E_RNA) where: Base-Base interactions energy: -336.142 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.443 local terms energy: -204.206132 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -509.431767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.431767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.431767 (E_RNA) where: Base-Base interactions energy: -307.505 where: short stacking energy: -150.945 Base-Backbone interact. energy: -1.648 local terms energy: -200.278593 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -39.082 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: 453 Temperature: 1.150000 Total energy: -526.749355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.749355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.749355 (E_RNA) where: Base-Base interactions energy: -333.327 where: short stacking energy: -147.381 Base-Backbone interact. energy: 0.093 local terms energy: -193.515356 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -40.194 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: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -335.317829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.317829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.317829 (E_RNA) where: Base-Base interactions energy: -191.402 where: short stacking energy: -102.532 Base-Backbone interact. energy: -1.114 local terms energy: -142.801567 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -15.195 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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -210.188896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.188896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.188896 (E_RNA) where: Base-Base interactions energy: -78.878 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.392 local terms energy: -130.918985 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: 9.436 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: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -204.141095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.141095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.141095 (E_RNA) where: Base-Base interactions energy: -65.944 where: short stacking energy: -53.563 Base-Backbone interact. energy: 0.407 local terms energy: -138.604683 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -16.910 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -189.435791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.435791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.435791 (E_RNA) where: Base-Base interactions energy: -55.409 where: short stacking energy: -51.914 Base-Backbone interact. energy: -0.283 local terms energy: -133.744133 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: 2.483 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: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -743.859384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.859384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.859384 (E_RNA) where: Base-Base interactions energy: -495.412 where: short stacking energy: -220.400 Base-Backbone interact. energy: 0.288 local terms energy: -248.734885 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -71.033 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -712.078712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.078712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.078712 (E_RNA) where: Base-Base interactions energy: -471.179 where: short stacking energy: -189.239 Base-Backbone interact. energy: -0.339 local terms energy: -240.561245 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -602.861794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861794 (E_RNA) where: Base-Base interactions energy: -379.264 where: short stacking energy: -168.870 Base-Backbone interact. energy: -2.471 local terms energy: -221.126760 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -48.326 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: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -552.498494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498494 (E_RNA) where: Base-Base interactions energy: -346.584 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.337 local terms energy: -205.576984 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -29.110 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -535.142300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.142300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.142300 (E_RNA) where: Base-Base interactions energy: -328.164 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.510 local terms energy: -206.468549 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.421 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: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -498.591388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.591388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.591388 (E_RNA) where: Base-Base interactions energy: -300.932 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.761 local terms energy: -196.898528 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -34.293 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -361.311527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.311527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.311527 (E_RNA) where: Base-Base interactions energy: -203.446 where: short stacking energy: -91.519 Base-Backbone interact. energy: 2.105 local terms energy: -159.970653 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -231.320634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.320634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.320634 (E_RNA) where: Base-Base interactions energy: -88.866 where: short stacking energy: -58.127 Base-Backbone interact. energy: 4.380 local terms energy: -146.834797 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: 1.516 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -193.168639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.168639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.168639 (E_RNA) where: Base-Base interactions energy: -72.068 where: short stacking energy: -54.812 Base-Backbone interact. energy: 2.647 local terms energy: -123.747646 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: 8.444 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: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -199.048317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.048317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.048317 (E_RNA) where: Base-Base interactions energy: -73.438 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.615 local terms energy: -124.995681 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: 0.270 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: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -747.300313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.300313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.300313 (E_RNA) where: Base-Base interactions energy: -501.857 where: short stacking energy: -224.636 Base-Backbone interact. energy: -0.447 local terms energy: -244.996496 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -70.738 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: 455 Temperature: 0.950000 Total energy: -715.267013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.267013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.267013 (E_RNA) where: Base-Base interactions energy: -484.410 where: short stacking energy: -204.222 Base-Backbone interact. energy: 0.379 local terms energy: -231.236642 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -608.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264635 (E_RNA) where: Base-Base interactions energy: -386.704 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.133 local terms energy: -221.428050 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -538.878276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.878276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878276 (E_RNA) where: Base-Base interactions energy: -326.448 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.349 local terms energy: -212.081790 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -47.361 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -543.701049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.701049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701049 (E_RNA) where: Base-Base interactions energy: -343.670 where: short stacking energy: -153.138 Base-Backbone interact. energy: -1.116 local terms energy: -198.914603 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -50.756 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: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -478.840058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.840058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.840058 (E_RNA) where: Base-Base interactions energy: -297.834 where: short stacking energy: -137.676 Base-Backbone interact. energy: 0.270 local terms energy: -181.275985 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -35.397 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -353.585619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.585619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.585619 (E_RNA) where: Base-Base interactions energy: -192.566 where: short stacking energy: -94.776 Base-Backbone interact. energy: -0.345 local terms energy: -160.675088 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -20.315 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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -240.965250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.965250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.965250 (E_RNA) where: Base-Base interactions energy: -98.626 where: short stacking energy: -59.668 Base-Backbone interact. energy: 1.877 local terms energy: -144.216639 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -200.248643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.248643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.248643 (E_RNA) where: Base-Base interactions energy: -80.437 where: short stacking energy: -61.546 Base-Backbone interact. energy: -0.807 local terms energy: -119.004294 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: 6.234 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: 455 Temperature: 1.350000 Total energy: -190.694100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.694100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.694100 (E_RNA) where: Base-Base interactions energy: -62.351 where: short stacking energy: -46.718 Base-Backbone interact. energy: -0.903 local terms energy: -127.440490 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -749.245118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.245118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.245118 (E_RNA) where: Base-Base interactions energy: -494.543 where: short stacking energy: -224.928 Base-Backbone interact. energy: -0.357 local terms energy: -254.345250 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -68.213 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -707.879263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.879263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.879263 (E_RNA) where: Base-Base interactions energy: -473.391 where: short stacking energy: -193.157 Base-Backbone interact. energy: 1.384 local terms energy: -235.871468 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -66.112 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -612.511641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.511641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.511641 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -162.466 Base-Backbone interact. energy: 0.463 local terms energy: -212.072656 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -542.798110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.798110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.798110 (E_RNA) where: Base-Base interactions energy: -323.486 where: short stacking energy: -153.683 Base-Backbone interact. energy: -1.606 local terms energy: -217.706568 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -35.024 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -505.552979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.552979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.552979 (E_RNA) where: Base-Base interactions energy: -308.631 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.432 local terms energy: -196.489399 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -46.744 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: 456 Temperature: 1.150000 Total energy: -440.921507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.921507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.921507 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.256 local terms energy: -174.504794 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -370.175986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.175986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.175986 (E_RNA) where: Base-Base interactions energy: -196.771 where: short stacking energy: -107.352 Base-Backbone interact. energy: 0.586 local terms energy: -173.990955 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -24.336 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: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -233.485834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.485834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.485834 (E_RNA) where: Base-Base interactions energy: -94.323 where: short stacking energy: -55.306 Base-Backbone interact. energy: -1.125 local terms energy: -138.038225 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: 5.867 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: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -190.252179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.252179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.252179 (E_RNA) where: Base-Base interactions energy: -57.177 where: short stacking energy: -49.308 Base-Backbone interact. energy: 2.409 local terms energy: -135.483751 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: 0.514 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: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -212.638373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.638373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.638373 (E_RNA) where: Base-Base interactions energy: -77.415 where: short stacking energy: -54.433 Base-Backbone interact. energy: 3.406 local terms energy: -138.629325 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -2.060 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -747.295989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.295989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.295989 (E_RNA) where: Base-Base interactions energy: -507.109 where: short stacking energy: -223.794 Base-Backbone interact. energy: -2.247 local terms energy: -237.939482 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -74.373 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -712.987134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.987134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.987134 (E_RNA) where: Base-Base interactions energy: -472.461 where: short stacking energy: -197.105 Base-Backbone interact. energy: -2.030 local terms energy: -238.496491 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -62.971 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: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -625.041261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.041261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.041261 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -176.979 Base-Backbone interact. energy: 1.300 local terms energy: -223.200406 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -27.718 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: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -549.660139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.660139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.660139 (E_RNA) where: Base-Base interactions energy: -336.554 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.009 local terms energy: -213.097144 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.750 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -535.612559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.612559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.612559 (E_RNA) where: Base-Base interactions energy: -341.038 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.529 local terms energy: -194.045393 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -36.864 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: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -489.965773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.965773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.965773 (E_RNA) where: Base-Base interactions energy: -303.598 where: short stacking energy: -129.754 Base-Backbone interact. energy: -0.909 local terms energy: -185.458366 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -404.312492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.312492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.312492 (E_RNA) where: Base-Base interactions energy: -216.702 where: short stacking energy: -101.959 Base-Backbone interact. energy: 1.945 local terms energy: -189.555135 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -271.817954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.817954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.817954 (E_RNA) where: Base-Base interactions energy: -123.005 where: short stacking energy: -84.153 Base-Backbone interact. energy: 0.952 local terms energy: -149.765835 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: 0.065 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -211.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.879168 (E_RNA) where: Base-Base interactions energy: -63.625 where: short stacking energy: -47.985 Base-Backbone interact. energy: -1.356 local terms energy: -146.898792 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: 1.312 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -191.651988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.651988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.651988 (E_RNA) where: Base-Base interactions energy: -85.850 where: short stacking energy: -47.057 Base-Backbone interact. energy: -0.932 local terms energy: -104.869795 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: 14.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -722.684489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.684489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.684489 (E_RNA) where: Base-Base interactions energy: -479.967 where: short stacking energy: -195.800 Base-Backbone interact. energy: -0.559 local terms energy: -242.158826 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -31.841 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -741.530167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.530167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.530167 (E_RNA) where: Base-Base interactions energy: -494.633 where: short stacking energy: -224.907 Base-Backbone interact. energy: -0.204 local terms energy: -246.693367 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -75.877 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -630.936807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.936807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.936807 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -184.838 Base-Backbone interact. energy: 0.892 local terms energy: -228.120891 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -60.853 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -541.899117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.899117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.899117 (E_RNA) where: Base-Base interactions energy: -332.641 where: short stacking energy: -152.594 Base-Backbone interact. energy: -1.519 local terms energy: -207.739477 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -43.839 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: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -517.624390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.624390 (E_RNA) where: Base-Base interactions energy: -328.818 where: short stacking energy: -148.495 Base-Backbone interact. energy: 3.153 local terms energy: -191.959890 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -422.615111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.615111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.615111 (E_RNA) where: Base-Base interactions energy: -258.136 where: short stacking energy: -138.131 Base-Backbone interact. energy: -1.566 local terms energy: -162.913878 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -25.495 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -447.387382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.387382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.387382 (E_RNA) where: Base-Base interactions energy: -269.053 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.506 local terms energy: -177.828140 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -31.520 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: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -235.202977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.202977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.202977 (E_RNA) where: Base-Base interactions energy: -111.927 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.354 local terms energy: -122.921991 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: 8.684 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -203.204243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.204243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.204243 (E_RNA) where: Base-Base interactions energy: -78.959 where: short stacking energy: -72.192 Base-Backbone interact. energy: 2.448 local terms energy: -126.693777 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -1.755 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -181.588639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.588639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.588639 (E_RNA) where: Base-Base interactions energy: -63.197 where: short stacking energy: -56.324 Base-Backbone interact. energy: 1.965 local terms energy: -120.357284 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: 12.550 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -719.846828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.846828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.846828 (E_RNA) where: Base-Base interactions energy: -475.155 where: short stacking energy: -213.086 Base-Backbone interact. energy: -1.668 local terms energy: -243.023905 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -72.291 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -717.989056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.989056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.989056 (E_RNA) where: Base-Base interactions energy: -474.337 where: short stacking energy: -196.377 Base-Backbone interact. energy: -0.834 local terms energy: -242.818087 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -67.039 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -621.818873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.818873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.818873 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -176.533 Base-Backbone interact. energy: 0.667 local terms energy: -206.758332 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -565.733876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733876 (E_RNA) where: Base-Base interactions energy: -346.982 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.850 local terms energy: -217.901815 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -51.570 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: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -502.813978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.813978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813978 (E_RNA) where: Base-Base interactions energy: -316.094 where: short stacking energy: -133.537 Base-Backbone interact. energy: -1.844 local terms energy: -184.875479 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -34.680 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -415.004789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.004789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.004789 (E_RNA) where: Base-Base interactions energy: -234.012 where: short stacking energy: -124.198 Base-Backbone interact. energy: -1.485 local terms energy: -179.507612 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -25.360 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -404.699413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.699413 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.579 local terms energy: -155.972555 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -16.122 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: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -209.666620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.666620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.666620 (E_RNA) where: Base-Base interactions energy: -81.142 where: short stacking energy: -55.576 Base-Backbone interact. energy: -1.417 local terms energy: -127.108172 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.664 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: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -229.190974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.190974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.190974 (E_RNA) where: Base-Base interactions energy: -90.663 where: short stacking energy: -63.410 Base-Backbone interact. energy: 0.102 local terms energy: -138.630176 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -0.644 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: 459 Temperature: 1.350000 Total energy: -170.456653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.456653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.456653 (E_RNA) where: Base-Base interactions energy: -46.872 where: short stacking energy: -44.750 Base-Backbone interact. energy: -0.320 local terms energy: -123.265162 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: 15.328 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -744.248089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.248089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.248089 (E_RNA) where: Base-Base interactions energy: -482.388 where: short stacking energy: -214.587 Base-Backbone interact. energy: -1.171 local terms energy: -260.689728 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -73.904 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -702.919852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.919852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.919852 (E_RNA) where: Base-Base interactions energy: -467.110 where: short stacking energy: -193.900 Base-Backbone interact. energy: -1.068 local terms energy: -234.741045 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -60.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -611.824841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.824841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.824841 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -178.057 Base-Backbone interact. energy: 0.397 local terms energy: -219.119339 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -577.023432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.023432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023432 (E_RNA) where: Base-Base interactions energy: -349.855 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.621 local terms energy: -226.546697 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -54.077 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -495.455444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.455444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.455444 (E_RNA) where: Base-Base interactions energy: -327.109 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.210 local terms energy: -168.136003 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -35.589 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -425.152128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.152128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.152128 (E_RNA) where: Base-Base interactions energy: -254.412 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.508 local terms energy: -170.232153 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -399.498550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.498550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.498550 (E_RNA) where: Base-Base interactions energy: -236.336 where: short stacking energy: -106.744 Base-Backbone interact. energy: 1.077 local terms energy: -164.240079 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -13.551 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -247.156333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.156333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.156333 (E_RNA) where: Base-Base interactions energy: -93.253 where: short stacking energy: -70.829 Base-Backbone interact. energy: -1.643 local terms energy: -152.260321 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -23.646 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -222.636971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.636971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.636971 (E_RNA) where: Base-Base interactions energy: -83.641 where: short stacking energy: -58.556 Base-Backbone interact. energy: -0.291 local terms energy: -138.705194 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -4.577 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -200.177326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.177326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.177326 (E_RNA) where: Base-Base interactions energy: -73.658 where: short stacking energy: -51.523 Base-Backbone interact. energy: 1.221 local terms energy: -127.740783 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: 3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -749.226671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.226671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.226671 (E_RNA) where: Base-Base interactions energy: -505.538 where: short stacking energy: -219.833 Base-Backbone interact. energy: -0.410 local terms energy: -243.278311 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -73.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -709.816182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.816182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.816182 (E_RNA) where: Base-Base interactions energy: -462.111 where: short stacking energy: -194.786 Base-Backbone interact. energy: -1.813 local terms energy: -245.892417 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -608.677675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.677675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677675 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.526 local terms energy: -210.237134 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -50.662 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: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -568.282841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.282841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282841 (E_RNA) where: Base-Base interactions energy: -361.520 where: short stacking energy: -179.553 Base-Backbone interact. energy: -0.597 local terms energy: -206.165698 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -57.837 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -485.220719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.220719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.220719 (E_RNA) where: Base-Base interactions energy: -300.016 where: short stacking energy: -137.514 Base-Backbone interact. energy: 0.854 local terms energy: -186.059325 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -34.898 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -465.678893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.678893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.678893 (E_RNA) where: Base-Base interactions energy: -294.587 where: short stacking energy: -135.918 Base-Backbone interact. energy: 0.097 local terms energy: -171.188551 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -22.781 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -404.207428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.207428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.207428 (E_RNA) where: Base-Base interactions energy: -240.017 where: short stacking energy: -124.814 Base-Backbone interact. energy: -0.200 local terms energy: -163.990960 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -31.657 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -215.440961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.440961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.440961 (E_RNA) where: Base-Base interactions energy: -74.412 where: short stacking energy: -37.183 Base-Backbone interact. energy: 1.214 local terms energy: -142.243076 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: 2.183 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -239.322862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.322862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.322862 (E_RNA) where: Base-Base interactions energy: -110.490 where: short stacking energy: -56.505 Base-Backbone interact. energy: 0.837 local terms energy: -129.669644 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: 6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -200.702322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.702322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.702322 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -55.326 Base-Backbone interact. energy: -2.114 local terms energy: -140.247320 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: 0.170 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: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -755.258631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.258631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.258631 (E_RNA) where: Base-Base interactions energy: -502.613 where: short stacking energy: -223.940 Base-Backbone interact. energy: -0.881 local terms energy: -251.764793 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -78.480 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: 462 Temperature: 0.950000 Total energy: -696.719797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.719797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.719797 (E_RNA) where: Base-Base interactions energy: -470.296 where: short stacking energy: -193.293 Base-Backbone interact. energy: 1.224 local terms energy: -227.647819 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -61.168 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -617.699922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.699922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.699922 (E_RNA) where: Base-Base interactions energy: -396.933 where: short stacking energy: -176.385 Base-Backbone interact. energy: -1.305 local terms energy: -219.462231 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -585.866630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866630 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -152.655 Base-Backbone interact. energy: 1.074 local terms energy: -207.778755 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -53.399 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: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -513.835850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.835850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.835850 (E_RNA) where: Base-Base interactions energy: -319.430 where: short stacking energy: -141.913 Base-Backbone interact. energy: 4.379 local terms energy: -198.784862 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -42.492 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -477.704918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.704918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.704918 (E_RNA) where: Base-Base interactions energy: -288.922 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.174 local terms energy: -188.609629 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -394.036880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.036880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.036880 (E_RNA) where: Base-Base interactions energy: -245.888 where: short stacking energy: -119.900 Base-Backbone interact. energy: -1.967 local terms energy: -146.182392 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -16.755 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: 462 Temperature: 1.250000 Total energy: -212.861957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.861957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.861957 (E_RNA) where: Base-Base interactions energy: -69.322 where: short stacking energy: -59.036 Base-Backbone interact. energy: -0.671 local terms energy: -142.868645 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -1.895 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: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -220.117115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.117115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.117115 (E_RNA) where: Base-Base interactions energy: -98.251 where: short stacking energy: -64.472 Base-Backbone interact. energy: -0.922 local terms energy: -120.944418 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: 2.428 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: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -199.376476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.376476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.376476 (E_RNA) where: Base-Base interactions energy: -84.460 where: short stacking energy: -71.365 Base-Backbone interact. energy: 1.072 local terms energy: -115.988817 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -754.620991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.620991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.620991 (E_RNA) where: Base-Base interactions energy: -500.021 where: short stacking energy: -212.989 Base-Backbone interact. energy: -0.246 local terms energy: -254.354034 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -74.950 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -704.471407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.471407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.471407 (E_RNA) where: Base-Base interactions energy: -463.292 where: short stacking energy: -204.880 Base-Backbone interact. energy: -2.137 local terms energy: -239.042691 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -616.584040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.584040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.584040 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.460 local terms energy: -208.930823 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -46.744 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -604.255730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.255730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255730 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -177.821 Base-Backbone interact. energy: -0.366 local terms energy: -226.137748 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -522.163975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.163975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.163975 (E_RNA) where: Base-Base interactions energy: -334.650 where: short stacking energy: -144.569 Base-Backbone interact. energy: -1.047 local terms energy: -186.466986 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -503.705507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.705507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.705507 (E_RNA) where: Base-Base interactions energy: -319.790 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.005 local terms energy: -183.910631 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -42.339 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -381.347452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.347452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.347452 (E_RNA) where: Base-Base interactions energy: -211.540 where: short stacking energy: -100.187 Base-Backbone interact. energy: -1.394 local terms energy: -168.413484 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -18.947 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -220.791010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.791010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.791010 (E_RNA) where: Base-Base interactions energy: -78.980 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.453 local terms energy: -141.358004 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: 2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -197.066922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.066922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.066922 (E_RNA) where: Base-Base interactions energy: -51.268 where: short stacking energy: -40.398 Base-Backbone interact. energy: 0.929 local terms energy: -146.727537 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: 2.259 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -169.817309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.817309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.817309 (E_RNA) where: Base-Base interactions energy: -56.300 where: short stacking energy: -28.623 Base-Backbone interact. energy: -1.583 local terms energy: -111.934264 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -9.061 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: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -751.367783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.367783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.367783 (E_RNA) where: Base-Base interactions energy: -503.102 where: short stacking energy: -221.995 Base-Backbone interact. energy: -0.832 local terms energy: -247.433726 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -70.659 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: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -704.466191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.466191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.466191 (E_RNA) where: Base-Base interactions energy: -478.720 where: short stacking energy: -199.612 Base-Backbone interact. energy: 0.999 local terms energy: -226.744584 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -65.976 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: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -618.163359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.163359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.163359 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.388 local terms energy: -218.823691 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -27.702 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: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -574.828045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828045 (E_RNA) where: Base-Base interactions energy: -361.557 where: short stacking energy: -155.646 Base-Backbone interact. energy: 3.164 local terms energy: -216.434506 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -545.764444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764444 (E_RNA) where: Base-Base interactions energy: -343.437 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.827 local terms energy: -201.500114 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -33.394 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -485.223637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.223637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.223637 (E_RNA) where: Base-Base interactions energy: -302.820 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.092 local terms energy: -182.311119 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -382.233610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.233610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.233610 (E_RNA) where: Base-Base interactions energy: -220.987 where: short stacking energy: -116.371 Base-Backbone interact. energy: 1.834 local terms energy: -163.079782 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -23.623 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -215.446557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.446557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.446557 (E_RNA) where: Base-Base interactions energy: -79.877 where: short stacking energy: -77.617 Base-Backbone interact. energy: 0.947 local terms energy: -136.516708 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -9.907 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: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -196.006850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.006850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.006850 (E_RNA) where: Base-Base interactions energy: -58.908 where: short stacking energy: -56.918 Base-Backbone interact. energy: 0.589 local terms energy: -137.687902 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -0.278 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: 464 Temperature: 1.350000 Total energy: -177.643539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.643539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.643539 (E_RNA) where: Base-Base interactions energy: -69.814 where: short stacking energy: -50.597 Base-Backbone interact. energy: 0.285 local terms energy: -108.114465 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: 2.926 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: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -758.879595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.879595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.879595 (E_RNA) where: Base-Base interactions energy: -528.884 where: short stacking energy: -239.309 Base-Backbone interact. energy: -0.405 local terms energy: -229.590798 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -73.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -713.091569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.091569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.091569 (E_RNA) where: Base-Base interactions energy: -488.668 where: short stacking energy: -208.174 Base-Backbone interact. energy: 3.431 local terms energy: -227.854134 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -68.679 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: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -602.219103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.219103 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -165.460 Base-Backbone interact. energy: -1.399 local terms energy: -218.935418 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -51.114 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: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -583.245208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245208 (E_RNA) where: Base-Base interactions energy: -359.932 where: short stacking energy: -170.659 Base-Backbone interact. energy: -1.834 local terms energy: -221.478860 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -56.409 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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -534.193527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.193527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.193527 (E_RNA) where: Base-Base interactions energy: -333.563 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.768 local terms energy: -199.862538 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -37.286 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: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -474.741582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.741582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.741582 (E_RNA) where: Base-Base interactions energy: -297.700 where: short stacking energy: -129.752 Base-Backbone interact. energy: -2.203 local terms energy: -174.838988 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -32.709 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: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -417.683197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.683197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.683197 (E_RNA) where: Base-Base interactions energy: -236.477 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.985 local terms energy: -180.221571 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -32.308 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: 465 Temperature: 1.250000 Total energy: -230.899276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.899276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.899276 (E_RNA) where: Base-Base interactions energy: -93.826 where: short stacking energy: -62.437 Base-Backbone interact. energy: -0.793 local terms energy: -136.280072 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -6.936 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -194.820205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.820205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.820205 (E_RNA) where: Base-Base interactions energy: -75.998 where: short stacking energy: -63.873 Base-Backbone interact. energy: 4.275 local terms energy: -123.097275 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: 5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -205.060365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.060365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.060365 (E_RNA) where: Base-Base interactions energy: -68.046 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.414 local terms energy: -136.600998 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -7.726 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: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -752.470417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.470417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.470417 (E_RNA) where: Base-Base interactions energy: -502.206 where: short stacking energy: -218.192 Base-Backbone interact. energy: -0.568 local terms energy: -249.696314 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -71.915 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -716.189906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.189906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.189906 (E_RNA) where: Base-Base interactions energy: -469.779 where: short stacking energy: -197.428 Base-Backbone interact. energy: -1.629 local terms energy: -244.782562 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -70.352 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: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -640.069063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.069063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.069063 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.430 local terms energy: -212.467078 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -59.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -587.292098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.292098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.292098 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -178.794 Base-Backbone interact. energy: -1.381 local terms energy: -202.115353 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -526.600864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.600864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.600864 (E_RNA) where: Base-Base interactions energy: -327.635 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.503 local terms energy: -198.462680 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -455.243559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.243559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.243559 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -133.318 Base-Backbone interact. energy: -1.752 local terms energy: -173.390158 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -379.729461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.729461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.729461 (E_RNA) where: Base-Base interactions energy: -200.745 where: short stacking energy: -106.423 Base-Backbone interact. energy: -3.451 local terms energy: -175.532900 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -225.997867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.997867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.997867 (E_RNA) where: Base-Base interactions energy: -90.346 where: short stacking energy: -70.671 Base-Backbone interact. energy: -0.201 local terms energy: -135.451603 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -10.195 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -209.371878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.371878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.371878 (E_RNA) where: Base-Base interactions energy: -79.121 where: short stacking energy: -64.936 Base-Backbone interact. energy: 0.542 local terms energy: -130.792507 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -23.857 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -198.463515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.463515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.463515 (E_RNA) where: Base-Base interactions energy: -65.007 where: short stacking energy: -52.157 Base-Backbone interact. energy: -0.606 local terms energy: -132.851229 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -752.203270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.203270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.203270 (E_RNA) where: Base-Base interactions energy: -501.147 where: short stacking energy: -232.355 Base-Backbone interact. energy: -0.229 local terms energy: -250.827636 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -697.748479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.748479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.748479 (E_RNA) where: Base-Base interactions energy: -461.301 where: short stacking energy: -204.107 Base-Backbone interact. energy: 5.628 local terms energy: -242.075937 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -640.237878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.237878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.237878 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.808 local terms energy: -217.220377 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -55.740 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -573.658935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658935 (E_RNA) where: Base-Base interactions energy: -367.332 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.478 local terms energy: -205.848984 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -44.004 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -564.449949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.449949 (E_RNA) where: Base-Base interactions energy: -365.669 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.421 local terms energy: -198.359993 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -43.983 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -467.173639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.173639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.173639 (E_RNA) where: Base-Base interactions energy: -294.364 where: short stacking energy: -129.719 Base-Backbone interact. energy: -0.144 local terms energy: -172.665444 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -25.038 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -379.363297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.363297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.363297 (E_RNA) where: Base-Base interactions energy: -205.927 where: short stacking energy: -101.860 Base-Backbone interact. energy: 0.755 local terms energy: -174.191585 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -14.343 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: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -236.325721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.325721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.325721 (E_RNA) where: Base-Base interactions energy: -95.449 where: short stacking energy: -69.695 Base-Backbone interact. energy: -1.082 local terms energy: -139.794765 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -232.074508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.074508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.074508 (E_RNA) where: Base-Base interactions energy: -88.010 where: short stacking energy: -49.761 Base-Backbone interact. energy: 4.104 local terms energy: -148.168961 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: 6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -185.783100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.783100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.783100 (E_RNA) where: Base-Base interactions energy: -62.376 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.572 local terms energy: -122.835679 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: 9.782 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -720.394309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.394309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.394309 (E_RNA) where: Base-Base interactions energy: -485.948 where: short stacking energy: -222.376 Base-Backbone interact. energy: -0.149 local terms energy: -234.297826 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -63.718 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: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -741.053959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.053959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.053959 (E_RNA) where: Base-Base interactions energy: -490.670 where: short stacking energy: -220.548 Base-Backbone interact. energy: -1.761 local terms energy: -248.622546 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -628.253430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.253430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.253430 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -168.917 Base-Backbone interact. energy: -1.993 local terms energy: -211.893669 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -555.621286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.621286 (E_RNA) where: Base-Base interactions energy: -342.771 where: short stacking energy: -150.504 Base-Backbone interact. energy: 0.194 local terms energy: -213.044814 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -40.211 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: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -570.971064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971064 (E_RNA) where: Base-Base interactions energy: -357.580 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.321 local terms energy: -213.069304 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -55.836 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: 468 Temperature: 1.150000 Total energy: -429.716277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.716277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.716277 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -130.794 Base-Backbone interact. energy: -0.391 local terms energy: -187.068151 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -39.042 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -365.481629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.481629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.481629 (E_RNA) where: Base-Base interactions energy: -201.100 where: short stacking energy: -90.745 Base-Backbone interact. energy: 1.117 local terms energy: -165.498571 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -11.193 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: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -236.027092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.027092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.027092 (E_RNA) where: Base-Base interactions energy: -86.265 where: short stacking energy: -77.200 Base-Backbone interact. energy: -1.374 local terms energy: -148.388376 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -13.665 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -192.658085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.658085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.658085 (E_RNA) where: Base-Base interactions energy: -66.923 where: short stacking energy: -39.700 Base-Backbone interact. energy: 3.266 local terms energy: -129.001136 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: 11.445 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: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -199.272303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.272303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.272303 (E_RNA) where: Base-Base interactions energy: -75.727 where: short stacking energy: -47.924 Base-Backbone interact. energy: 0.280 local terms energy: -123.825312 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: 4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -707.071430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.071430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.071430 (E_RNA) where: Base-Base interactions energy: -465.276 where: short stacking energy: -202.418 Base-Backbone interact. energy: 4.931 local terms energy: -246.726811 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -63.619 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -722.947302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.947302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.947302 (E_RNA) where: Base-Base interactions energy: -495.803 where: short stacking energy: -219.783 Base-Backbone interact. energy: -1.431 local terms energy: -225.713381 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -69.019 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -632.934487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.934487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.934487 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -178.732 Base-Backbone interact. energy: -0.413 local terms energy: -205.996957 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -57.632 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -560.343724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.343724 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -167.868 Base-Backbone interact. energy: 0.061 local terms energy: -197.879394 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.730 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -526.543793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.543793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.543793 (E_RNA) where: Base-Base interactions energy: -327.199 where: short stacking energy: -137.215 Base-Backbone interact. energy: -2.270 local terms energy: -197.074903 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -42.290 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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -461.037808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.037808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.037808 (E_RNA) where: Base-Base interactions energy: -285.184 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.175 local terms energy: -175.679083 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -25.551 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -330.184609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.184609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.184609 (E_RNA) where: Base-Base interactions energy: -170.560 where: short stacking energy: -99.611 Base-Backbone interact. energy: -1.942 local terms energy: -157.682743 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -16.596 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -238.346918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.346918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.346918 (E_RNA) where: Base-Base interactions energy: -78.166 where: short stacking energy: -65.366 Base-Backbone interact. energy: 0.308 local terms energy: -160.489215 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -10.762 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -195.056342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.056342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.056342 (E_RNA) where: Base-Base interactions energy: -64.484 where: short stacking energy: -48.551 Base-Backbone interact. energy: 2.402 local terms energy: -132.973877 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -27.992 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -178.686572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.686572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.686572 (E_RNA) where: Base-Base interactions energy: -56.432 where: short stacking energy: -39.897 Base-Backbone interact. energy: 1.465 local terms energy: -123.719212 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -21.994 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -742.563248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.563248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.563248 (E_RNA) where: Base-Base interactions energy: -489.111 where: short stacking energy: -209.967 Base-Backbone interact. energy: -0.350 local terms energy: -253.102950 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -68.161 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -689.256305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.256305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.256305 (E_RNA) where: Base-Base interactions energy: -452.430 where: short stacking energy: -193.432 Base-Backbone interact. energy: 1.769 local terms energy: -238.595670 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -63.272 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -611.165444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.165444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.165444 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -162.093 Base-Backbone interact. energy: -1.420 local terms energy: -206.280282 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -52.477 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: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -561.483101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.483101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.483101 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -150.758 Base-Backbone interact. energy: -1.003 local terms energy: -207.656694 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -43.452 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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -559.476574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.476574 (E_RNA) where: Base-Base interactions energy: -376.999 where: short stacking energy: -140.205 Base-Backbone interact. energy: -2.062 local terms energy: -180.415763 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -30.776 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: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -472.272921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.272921 (E_RNA) where: Base-Base interactions energy: -268.689 where: short stacking energy: -126.687 Base-Backbone interact. energy: 1.590 local terms energy: -205.174364 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -41.496 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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -368.017296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.017296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.017296 (E_RNA) where: Base-Base interactions energy: -206.393 where: short stacking energy: -121.444 Base-Backbone interact. energy: 0.841 local terms energy: -162.464980 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -27.429 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: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -209.608263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.608263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.608263 (E_RNA) where: Base-Base interactions energy: -78.159 where: short stacking energy: -44.809 Base-Backbone interact. energy: -0.210 local terms energy: -131.239655 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: 9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -258.903849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.903849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.903849 (E_RNA) where: Base-Base interactions energy: -119.937 where: short stacking energy: -72.503 Base-Backbone interact. energy: 2.185 local terms energy: -141.151949 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -0.204 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: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -190.556022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.556022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.556022 (E_RNA) where: Base-Base interactions energy: -69.687 where: short stacking energy: -58.918 Base-Backbone interact. energy: 0.807 local terms energy: -121.676408 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: 6.701 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: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -772.104948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.104948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.104948 (E_RNA) where: Base-Base interactions energy: -520.841 where: short stacking energy: -232.967 Base-Backbone interact. energy: -0.935 local terms energy: -250.328571 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -76.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -685.635922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.635922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.635922 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -187.190 Base-Backbone interact. energy: -0.849 local terms energy: -248.999668 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -64.770 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: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -648.419585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.419585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.419585 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -187.190 Base-Backbone interact. energy: -0.632 local terms energy: -216.870498 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -56.793 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -580.518393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.518393 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -149.630 Base-Backbone interact. energy: -1.790 local terms energy: -191.852289 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -32.591 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: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -541.283966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.283966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.283966 (E_RNA) where: Base-Base interactions energy: -353.504 where: short stacking energy: -146.573 Base-Backbone interact. energy: -1.756 local terms energy: -186.024562 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -401.589154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.589154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.589154 (E_RNA) where: Base-Base interactions energy: -232.522 where: short stacking energy: -114.047 Base-Backbone interact. energy: 2.341 local terms energy: -171.407686 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -27.689 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -440.038741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.038741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.038741 (E_RNA) where: Base-Base interactions energy: -270.795 where: short stacking energy: -119.956 Base-Backbone interact. energy: 0.280 local terms energy: -169.523844 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -26.376 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -291.334294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.334294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.334294 (E_RNA) where: Base-Base interactions energy: -139.545 where: short stacking energy: -81.670 Base-Backbone interact. energy: -0.061 local terms energy: -151.728345 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -13.279 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -210.200970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.200970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.200970 (E_RNA) where: Base-Base interactions energy: -71.321 where: short stacking energy: -54.838 Base-Backbone interact. energy: -0.409 local terms energy: -138.470610 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -4.093 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: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -190.334114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.334114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.334114 (E_RNA) where: Base-Base interactions energy: -60.696 where: short stacking energy: -58.162 Base-Backbone interact. energy: 0.524 local terms energy: -130.161986 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: 3.680 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: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -747.821097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.821097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.821097 (E_RNA) where: Base-Base interactions energy: -503.222 where: short stacking energy: -220.153 Base-Backbone interact. energy: -1.293 local terms energy: -243.306259 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -679.029395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.029395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.029395 (E_RNA) where: Base-Base interactions energy: -449.295 where: short stacking energy: -190.097 Base-Backbone interact. energy: -0.632 local terms energy: -229.102023 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -56.988 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: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -652.044305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.044305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.044305 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -182.122 Base-Backbone interact. energy: -0.163 local terms energy: -214.981163 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -54.977 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: 472 Temperature: 1.050000 Total energy: -543.845206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.845206 (E_RNA) where: Base-Base interactions energy: -339.726 where: short stacking energy: -142.231 Base-Backbone interact. energy: -1.427 local terms energy: -202.692168 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -508.578679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.578679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.578679 (E_RNA) where: Base-Base interactions energy: -323.389 where: short stacking energy: -135.377 Base-Backbone interact. energy: 2.507 local terms energy: -187.697144 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -392.220947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.220947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.220947 (E_RNA) where: Base-Base interactions energy: -228.513 where: short stacking energy: -123.990 Base-Backbone interact. energy: 1.482 local terms energy: -165.190036 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -19.446 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -468.065832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.065832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.065832 (E_RNA) where: Base-Base interactions energy: -308.534 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.562 local terms energy: -158.970091 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -31.513 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: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -326.582333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.582333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.582333 (E_RNA) where: Base-Base interactions energy: -180.937 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.302 local terms energy: -145.344060 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -209.339209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.339209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.339209 (E_RNA) where: Base-Base interactions energy: -70.428 where: short stacking energy: -59.458 Base-Backbone interact. energy: -2.907 local terms energy: -136.003854 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: 2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -194.928526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.928526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.928526 (E_RNA) where: Base-Base interactions energy: -68.940 where: short stacking energy: -41.700 Base-Backbone interact. energy: -1.208 local terms energy: -124.780540 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: 12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -743.450309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.450309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.450309 (E_RNA) where: Base-Base interactions energy: -487.959 where: short stacking energy: -213.923 Base-Backbone interact. energy: -0.989 local terms energy: -254.501497 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -74.619 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -669.095965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.095965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.095965 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -183.903 Base-Backbone interact. energy: 3.251 local terms energy: -233.035841 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -668.802532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.802532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.802532 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -180.727 Base-Backbone interact. energy: 0.983 local terms energy: -228.931665 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -60.005 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: 473 Temperature: 1.050000 Total energy: -550.787941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.787941 (E_RNA) where: Base-Base interactions energy: -359.533 where: short stacking energy: -156.799 Base-Backbone interact. energy: -1.215 local terms energy: -190.040140 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -37.724 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -549.179307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179307 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -161.517 Base-Backbone interact. energy: 0.024 local terms energy: -191.671328 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -26.667 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -497.338706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.338706 (E_RNA) where: Base-Base interactions energy: -308.087 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.014 local terms energy: -189.238095 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -38.026 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -348.942766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.942766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.942766 (E_RNA) where: Base-Base interactions energy: -183.672 where: short stacking energy: -90.223 Base-Backbone interact. energy: -2.092 local terms energy: -163.178843 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -15.590 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: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -350.979924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.979924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.979924 (E_RNA) where: Base-Base interactions energy: -196.803 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.460 local terms energy: -153.716982 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -197.667521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.667521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.667521 (E_RNA) where: Base-Base interactions energy: -64.409 where: short stacking energy: -49.811 Base-Backbone interact. energy: 0.121 local terms energy: -133.379205 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: 5.399 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -205.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.824893 (E_RNA) where: Base-Base interactions energy: -73.811 where: short stacking energy: -46.865 Base-Backbone interact. energy: 0.534 local terms energy: -132.547810 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: 3.219 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -754.745985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.745985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.745985 (E_RNA) where: Base-Base interactions energy: -501.674 where: short stacking energy: -216.552 Base-Backbone interact. energy: -0.147 local terms energy: -252.925238 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -74.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -660.533177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.533177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.533177 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -184.504 Base-Backbone interact. energy: -2.853 local terms energy: -217.957764 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -53.605 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: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -665.433308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.433308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.433308 (E_RNA) where: Base-Base interactions energy: -434.105 where: short stacking energy: -175.515 Base-Backbone interact. energy: 2.166 local terms energy: -233.495210 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -60.474 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: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -562.843159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.843159 (E_RNA) where: Base-Base interactions energy: -376.646 where: short stacking energy: -141.785 Base-Backbone interact. energy: -1.156 local terms energy: -185.041256 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -553.038778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.038778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038778 (E_RNA) where: Base-Base interactions energy: -353.815 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.419 local terms energy: -198.805018 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -51.433 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: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -488.886804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.886804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.886804 (E_RNA) where: Base-Base interactions energy: -299.563 where: short stacking energy: -129.742 Base-Backbone interact. energy: -0.591 local terms energy: -188.732669 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -23.351 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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -364.212497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.212497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.212497 (E_RNA) where: Base-Base interactions energy: -191.036 where: short stacking energy: -100.761 Base-Backbone interact. energy: -2.707 local terms energy: -170.469499 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -23.716 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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -215.506038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.506038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.506038 (E_RNA) where: Base-Base interactions energy: -80.837 where: short stacking energy: -45.849 Base-Backbone interact. energy: -1.589 local terms energy: -133.079560 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: 2.942 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -197.831091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.831091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.831091 (E_RNA) where: Base-Base interactions energy: -71.985 where: short stacking energy: -69.762 Base-Backbone interact. energy: 0.891 local terms energy: -126.736997 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -1.146 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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -183.367875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.367875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.367875 (E_RNA) where: Base-Base interactions energy: -61.136 where: short stacking energy: -58.486 Base-Backbone interact. energy: -0.562 local terms energy: -121.669885 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -761.457664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.457664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.457664 (E_RNA) where: Base-Base interactions energy: -501.998 where: short stacking energy: -224.736 Base-Backbone interact. energy: -0.744 local terms energy: -258.715275 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -681.106376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.106376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.106376 (E_RNA) where: Base-Base interactions energy: -453.582 where: short stacking energy: -198.972 Base-Backbone interact. energy: 3.482 local terms energy: -231.006277 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -59.096 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: 475 Temperature: 1.000000 Total energy: -647.563836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.563836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.563836 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -161.445 Base-Backbone interact. energy: -1.128 local terms energy: -227.748097 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -549.298355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.298355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298355 (E_RNA) where: Base-Base interactions energy: -337.291 where: short stacking energy: -151.295 Base-Backbone interact. energy: -1.042 local terms energy: -210.965340 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -23.642 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: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -563.288096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288096 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -147.288 Base-Backbone interact. energy: -1.556 local terms energy: -189.499061 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -473.815842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.815842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815842 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -113.508 Base-Backbone interact. energy: -2.793 local terms energy: -182.394004 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -26.651 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: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -363.973568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.973568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.973568 (E_RNA) where: Base-Base interactions energy: -192.916 where: short stacking energy: -105.901 Base-Backbone interact. energy: 0.338 local terms energy: -171.395125 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -23.823 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -256.820922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.820922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.820922 (E_RNA) where: Base-Base interactions energy: -105.820 where: short stacking energy: -67.059 Base-Backbone interact. energy: 0.222 local terms energy: -151.222803 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -196.473400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.473400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.473400 (E_RNA) where: Base-Base interactions energy: -79.914 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.915 local terms energy: -115.644829 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: 4.161 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: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -184.167689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.167689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.167689 (E_RNA) where: Base-Base interactions energy: -65.844 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.070 local terms energy: -118.252890 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -27.416 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -753.030762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.030762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.030762 (E_RNA) where: Base-Base interactions energy: -502.206 where: short stacking energy: -224.477 Base-Backbone interact. energy: -2.127 local terms energy: -248.697719 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -79.627 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: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -700.361219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.361219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.361219 (E_RNA) where: Base-Base interactions energy: -449.411 where: short stacking energy: -202.932 Base-Backbone interact. energy: -0.504 local terms energy: -250.446001 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -65.668 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -656.019146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.019146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.019146 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -178.885 Base-Backbone interact. energy: -1.294 local terms energy: -222.211699 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -52.614 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: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -572.916590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916590 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -148.481 Base-Backbone interact. energy: 1.925 local terms energy: -203.807773 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -41.037 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -542.138409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.138409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138409 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.217 local terms energy: -185.448873 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -30.379 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -503.407854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.407854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.407854 (E_RNA) where: Base-Base interactions energy: -317.631 where: short stacking energy: -134.815 Base-Backbone interact. energy: -2.399 local terms energy: -183.378580 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -31.714 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -379.777343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.777343 (E_RNA) where: Base-Base interactions energy: -216.557 where: short stacking energy: -112.708 Base-Backbone interact. energy: -1.747 local terms energy: -161.472815 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -22.452 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: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -240.437478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.437478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.437478 (E_RNA) where: Base-Base interactions energy: -98.689 where: short stacking energy: -67.077 Base-Backbone interact. energy: 1.362 local terms energy: -143.110846 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -6.795 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -211.393223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.393223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.393223 (E_RNA) where: Base-Base interactions energy: -81.562 where: short stacking energy: -63.878 Base-Backbone interact. energy: -0.996 local terms energy: -128.835689 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: 8.122 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -188.967312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.967312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.967312 (E_RNA) where: Base-Base interactions energy: -68.799 where: short stacking energy: -55.744 Base-Backbone interact. energy: 0.167 local terms energy: -120.335856 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.099 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -753.451254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.451254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.451254 (E_RNA) where: Base-Base interactions energy: -491.259 where: short stacking energy: -207.703 Base-Backbone interact. energy: -3.383 local terms energy: -258.808853 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -77.820 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -682.946757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.946757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.946757 (E_RNA) where: Base-Base interactions energy: -457.061 where: short stacking energy: -209.712 Base-Backbone interact. energy: -1.481 local terms energy: -224.404469 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -62.933 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: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -640.036886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.036886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.036886 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -168.191 Base-Backbone interact. energy: -3.227 local terms energy: -215.769672 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -53.574 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: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -583.524467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.524467 (E_RNA) where: Base-Base interactions energy: -379.331 where: short stacking energy: -148.664 Base-Backbone interact. energy: -2.015 local terms energy: -202.178521 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -40.391 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -558.832286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.832286 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.815 local terms energy: -195.477968 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -34.787 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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -515.974985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.974985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.974985 (E_RNA) where: Base-Base interactions energy: -314.822 where: short stacking energy: -143.685 Base-Backbone interact. energy: -1.803 local terms energy: -199.350125 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -371.716114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.716114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716114 (E_RNA) where: Base-Base interactions energy: -225.720 where: short stacking energy: -115.937 Base-Backbone interact. energy: 2.497 local terms energy: -148.492568 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -19.683 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: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -215.040971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.040971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.040971 (E_RNA) where: Base-Base interactions energy: -71.097 where: short stacking energy: -57.820 Base-Backbone interact. energy: -0.823 local terms energy: -143.121602 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: 2.394 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: 477 Temperature: 1.300000 Total energy: -190.297285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.297285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.297285 (E_RNA) where: Base-Base interactions energy: -62.381 where: short stacking energy: -58.866 Base-Backbone interact. energy: -0.769 local terms energy: -127.147560 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: 1.154 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -186.813673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.813673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.813673 (E_RNA) where: Base-Base interactions energy: -59.770 where: short stacking energy: -44.269 Base-Backbone interact. energy: 0.683 local terms energy: -127.726632 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -742.300893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.300893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.300893 (E_RNA) where: Base-Base interactions energy: -489.371 where: short stacking energy: -229.274 Base-Backbone interact. energy: -1.145 local terms energy: -251.784372 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -76.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -688.968916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.968916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.968916 (E_RNA) where: Base-Base interactions energy: -456.352 where: short stacking energy: -197.903 Base-Backbone interact. energy: -1.422 local terms energy: -231.194303 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -64.970 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -642.016570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.016570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.016570 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -170.464 Base-Backbone interact. energy: -2.092 local terms energy: -216.607358 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -54.606 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: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -555.045371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.045371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045371 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -151.573 Base-Backbone interact. energy: -1.511 local terms energy: -194.123113 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -43.627 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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -560.355355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.355355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355355 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.874 local terms energy: -180.573072 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -29.685 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: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -522.610081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.610081 (E_RNA) where: Base-Base interactions energy: -337.026 where: short stacking energy: -141.618 Base-Backbone interact. energy: 0.849 local terms energy: -186.432441 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -34.347 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: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -343.563227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.563227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.563227 (E_RNA) where: Base-Base interactions energy: -190.657 where: short stacking energy: -104.368 Base-Backbone interact. energy: -0.261 local terms energy: -152.645021 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -18.743 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: 478 Temperature: 1.250000 Total energy: -258.936009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.936009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.936009 (E_RNA) where: Base-Base interactions energy: -119.069 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.016 local terms energy: -139.850850 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: 1.148 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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -213.947786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.947786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.947786 (E_RNA) where: Base-Base interactions energy: -83.774 where: short stacking energy: -53.066 Base-Backbone interact. energy: -0.004 local terms energy: -130.169854 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: 4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -198.131616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.131616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.131616 (E_RNA) where: Base-Base interactions energy: -68.863 where: short stacking energy: -49.232 Base-Backbone interact. energy: -1.635 local terms energy: -127.633066 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: 3.535 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -755.827616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.827616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.827616 (E_RNA) where: Base-Base interactions energy: -500.352 where: short stacking energy: -237.132 Base-Backbone interact. energy: -0.342 local terms energy: -255.133346 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -79.404 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: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -694.137965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.137965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.137965 (E_RNA) where: Base-Base interactions energy: -455.783 where: short stacking energy: -196.153 Base-Backbone interact. energy: -1.928 local terms energy: -236.426949 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -653.045836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.045836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.045836 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -184.812 Base-Backbone interact. energy: 0.263 local terms energy: -212.329724 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -588.418780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418780 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -157.255 Base-Backbone interact. energy: -1.414 local terms energy: -189.835132 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -565.322990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.322990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.322990 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -172.712 Base-Backbone interact. energy: -1.665 local terms energy: -194.263936 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -43.903 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -578.440885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440885 (E_RNA) where: Base-Base interactions energy: -360.145 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.985 local terms energy: -217.311565 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -44.727 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -336.284372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.284372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.284372 (E_RNA) where: Base-Base interactions energy: -176.418 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.613 local terms energy: -159.252463 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -12.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -274.979072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.979072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.979072 (E_RNA) where: Base-Base interactions energy: -141.381 where: short stacking energy: -75.463 Base-Backbone interact. energy: -2.062 local terms energy: -131.536395 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: 1.085 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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -231.739468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.739468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.739468 (E_RNA) where: Base-Base interactions energy: -98.618 where: short stacking energy: -56.684 Base-Backbone interact. energy: -1.106 local terms energy: -132.015122 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -14.221 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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -191.600929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.600929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.600929 (E_RNA) where: Base-Base interactions energy: -74.157 where: short stacking energy: -45.298 Base-Backbone interact. energy: 0.053 local terms energy: -117.497186 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: 4.699 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: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -748.697374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.697374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.697374 (E_RNA) where: Base-Base interactions energy: -476.361 where: short stacking energy: -221.922 Base-Backbone interact. energy: -0.183 local terms energy: -272.153331 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -81.265 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -694.559111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.559111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.559111 (E_RNA) where: Base-Base interactions energy: -469.905 where: short stacking energy: -211.856 Base-Backbone interact. energy: 4.404 local terms energy: -229.057464 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -661.844920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.844920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.844920 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -187.384 Base-Backbone interact. energy: -0.543 local terms energy: -234.686327 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -524.764899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.764899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764899 (E_RNA) where: Base-Base interactions energy: -331.784 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.932 local terms energy: -192.048997 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -40.561 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: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -573.835646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.835646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835646 (E_RNA) where: Base-Base interactions energy: -362.468 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.838 local terms energy: -210.529532 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -30.621 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: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -541.866260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.866260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.866260 (E_RNA) where: Base-Base interactions energy: -341.239 where: short stacking energy: -146.380 Base-Backbone interact. energy: -1.910 local terms energy: -198.717778 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -46.690 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: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -362.147011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.147011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.147011 (E_RNA) where: Base-Base interactions energy: -188.502 where: short stacking energy: -90.445 Base-Backbone interact. energy: 0.082 local terms energy: -173.726342 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -15.813 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: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -293.727544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.727544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.727544 (E_RNA) where: Base-Base interactions energy: -162.681 where: short stacking energy: -71.621 Base-Backbone interact. energy: -1.887 local terms energy: -129.159424 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -2.755 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: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -274.922762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.922762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.922762 (E_RNA) where: Base-Base interactions energy: -145.541 where: short stacking energy: -70.963 Base-Backbone interact. energy: 2.864 local terms energy: -132.245748 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: 3.875 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: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -195.036144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.036144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.036144 (E_RNA) where: Base-Base interactions energy: -63.243 where: short stacking energy: -52.603 Base-Backbone interact. energy: 0.286 local terms energy: -132.079316 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -24.402 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -732.385428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.385428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.385428 (E_RNA) where: Base-Base interactions energy: -472.014 where: short stacking energy: -200.947 Base-Backbone interact. energy: -0.903 local terms energy: -259.468422 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -76.092 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: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -698.783987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.783987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.783987 (E_RNA) where: Base-Base interactions energy: -463.229 where: short stacking energy: -194.977 Base-Backbone interact. energy: 0.255 local terms energy: -235.810305 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -62.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -657.818033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.818033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.818033 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -177.856 Base-Backbone interact. energy: -1.798 local terms energy: -220.461690 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -54.359 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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -582.652762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.652762 (E_RNA) where: Base-Base interactions energy: -373.970 where: short stacking energy: -171.738 Base-Backbone interact. energy: 1.530 local terms energy: -210.212906 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -43.476 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -496.368798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.368798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.368798 (E_RNA) where: Base-Base interactions energy: -322.606 where: short stacking energy: -138.180 Base-Backbone interact. energy: -0.814 local terms energy: -172.948777 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -36.133 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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -544.239943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.239943 (E_RNA) where: Base-Base interactions energy: -357.393 where: short stacking energy: -145.463 Base-Backbone interact. energy: -1.404 local terms energy: -185.443812 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -38.919 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: 481 Temperature: 1.200000 Total energy: -348.567422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.567422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.567422 (E_RNA) where: Base-Base interactions energy: -179.298 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.447 local terms energy: -168.822681 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -15.508 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: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -283.723560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.723560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.723560 (E_RNA) where: Base-Base interactions energy: -143.501 where: short stacking energy: -88.980 Base-Backbone interact. energy: -1.549 local terms energy: -138.673601 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -13.065 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -196.668858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.668858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.668858 (E_RNA) where: Base-Base interactions energy: -62.234 where: short stacking energy: -53.596 Base-Backbone interact. energy: 0.548 local terms energy: -134.983267 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: 2.113 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: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -179.311272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.311272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.311272 (E_RNA) where: Base-Base interactions energy: -65.519 where: short stacking energy: -52.786 Base-Backbone interact. energy: -0.398 local terms energy: -113.394926 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: 8.051 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: 482 Temperature: 0.900000 Total energy: -741.790093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.790093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.790093 (E_RNA) where: Base-Base interactions energy: -479.439 where: short stacking energy: -225.973 Base-Backbone interact. energy: -0.517 local terms energy: -261.833700 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -77.152 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -680.442276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.442276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.442276 (E_RNA) where: Base-Base interactions energy: -456.677 where: short stacking energy: -186.618 Base-Backbone interact. energy: -0.135 local terms energy: -223.630312 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -31.077 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -654.274363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.274363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.274363 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -186.799 Base-Backbone interact. energy: -0.467 local terms energy: -214.532435 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -53.743 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -581.479082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.479082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479082 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.236 local terms energy: -210.029959 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -508.898465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.898465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.898465 (E_RNA) where: Base-Base interactions energy: -322.401 where: short stacking energy: -147.144 Base-Backbone interact. energy: -1.038 local terms energy: -185.460066 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -38.693 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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -493.902576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.902576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.902576 (E_RNA) where: Base-Base interactions energy: -317.759 where: short stacking energy: -125.364 Base-Backbone interact. energy: -0.803 local terms energy: -175.341073 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -25.319 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -379.249404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.249404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.249404 (E_RNA) where: Base-Base interactions energy: -213.385 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.438 local terms energy: -165.426918 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -301.984753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.984753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.984753 (E_RNA) where: Base-Base interactions energy: -161.776 where: short stacking energy: -83.811 Base-Backbone interact. energy: -0.460 local terms energy: -139.748859 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -3.608 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: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -196.176241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.176241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.176241 (E_RNA) where: Base-Base interactions energy: -71.275 where: short stacking energy: -51.915 Base-Backbone interact. energy: -1.660 local terms energy: -123.241073 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: 2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -195.630775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.630775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.630775 (E_RNA) where: Base-Base interactions energy: -68.811 where: short stacking energy: -47.415 Base-Backbone interact. energy: -0.086 local terms energy: -126.733812 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -764.237250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.237250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.237250 (E_RNA) where: Base-Base interactions energy: -502.829 where: short stacking energy: -226.444 Base-Backbone interact. energy: -0.197 local terms energy: -261.211185 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -76.309 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -654.838681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.838681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.838681 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -172.038 Base-Backbone interact. energy: -2.138 local terms energy: -215.601427 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -53.822 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: 483 Temperature: 1.000000 Total energy: -675.555177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.555177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.555177 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -195.278 Base-Backbone interact. energy: -0.992 local terms energy: -241.802247 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -66.756 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -577.316839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.316839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316839 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.792 local terms energy: -200.433697 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -517.620500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.620500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.620500 (E_RNA) where: Base-Base interactions energy: -329.962 where: short stacking energy: -140.290 Base-Backbone interact. energy: -3.684 local terms energy: -183.973775 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -35.455 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -394.848915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.848915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.848915 (E_RNA) where: Base-Base interactions energy: -226.322 where: short stacking energy: -114.447 Base-Backbone interact. energy: -1.544 local terms energy: -166.982730 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -25.533 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -486.022317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.022317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.022317 (E_RNA) where: Base-Base interactions energy: -313.449 where: short stacking energy: -143.768 Base-Backbone interact. energy: -1.192 local terms energy: -171.381607 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -30.475 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: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -351.463787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.463787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.463787 (E_RNA) where: Base-Base interactions energy: -200.183 where: short stacking energy: -94.200 Base-Backbone interact. energy: 1.657 local terms energy: -152.938253 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -8.836 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -202.020152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.020152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.020152 (E_RNA) where: Base-Base interactions energy: -62.345 where: short stacking energy: -38.356 Base-Backbone interact. energy: -0.675 local terms energy: -138.999757 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.701 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -214.899051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.899051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.899051 (E_RNA) where: Base-Base interactions energy: -80.659 where: short stacking energy: -52.512 Base-Backbone interact. energy: -0.738 local terms energy: -133.501951 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -2.095 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: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -761.285381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.285381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.285381 (E_RNA) where: Base-Base interactions energy: -503.314 where: short stacking energy: -225.949 Base-Backbone interact. energy: 0.575 local terms energy: -258.545859 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -75.221 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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -665.227806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.227806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.227806 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -184.573 Base-Backbone interact. energy: -2.699 local terms energy: -214.344226 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -692.623298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.623298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.623298 (E_RNA) where: Base-Base interactions energy: -454.910 where: short stacking energy: -190.619 Base-Backbone interact. energy: -0.136 local terms energy: -237.577192 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -66.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -566.957787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957787 (E_RNA) where: Base-Base interactions energy: -363.848 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.638 local terms energy: -202.471915 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -534.505148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.505148 (E_RNA) where: Base-Base interactions energy: -348.799 where: short stacking energy: -156.290 Base-Backbone interact. energy: 1.508 local terms energy: -187.213951 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.219 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: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -409.559990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.559990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.559990 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -107.904 Base-Backbone interact. energy: -2.930 local terms energy: -160.614430 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -426.632034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.632034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.632034 (E_RNA) where: Base-Base interactions energy: -258.715 where: short stacking energy: -114.116 Base-Backbone interact. energy: 0.509 local terms energy: -168.426013 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -397.720388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.720388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.720388 (E_RNA) where: Base-Base interactions energy: -248.830 where: short stacking energy: -98.463 Base-Backbone interact. energy: -1.443 local terms energy: -147.447834 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -217.845116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.845116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.845116 (E_RNA) where: Base-Base interactions energy: -103.223 where: short stacking energy: -63.839 Base-Backbone interact. energy: -0.365 local terms energy: -114.256756 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: 6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -183.439929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.439929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.439929 (E_RNA) where: Base-Base interactions energy: -54.526 where: short stacking energy: -41.214 Base-Backbone interact. energy: 3.248 local terms energy: -132.161123 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: 2.558 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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -749.471152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.471152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.471152 (E_RNA) where: Base-Base interactions energy: -491.630 where: short stacking energy: -230.236 Base-Backbone interact. energy: -0.309 local terms energy: -257.532541 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -76.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -711.624738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.624738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.624738 (E_RNA) where: Base-Base interactions energy: -465.650 where: short stacking energy: -190.413 Base-Backbone interact. energy: -0.479 local terms energy: -245.495626 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -66.643 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: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -620.369755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.369755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.369755 (E_RNA) where: Base-Base interactions energy: -410.786 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.408 local terms energy: -209.175310 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -54.542 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: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -558.055557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.055557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.055557 (E_RNA) where: Base-Base interactions energy: -348.194 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.288 local terms energy: -209.573813 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -561.713689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713689 (E_RNA) where: Base-Base interactions energy: -364.023 where: short stacking energy: -168.335 Base-Backbone interact. energy: 1.672 local terms energy: -199.363188 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -45.069 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: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -475.875573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.875573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.875573 (E_RNA) where: Base-Base interactions energy: -295.449 where: short stacking energy: -131.110 Base-Backbone interact. energy: -0.871 local terms energy: -179.555709 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -31.809 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -391.551875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.551875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.551875 (E_RNA) where: Base-Base interactions energy: -214.794 where: short stacking energy: -107.925 Base-Backbone interact. energy: -0.445 local terms energy: -176.312870 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -26.841 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -416.089099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.089099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.089099 (E_RNA) where: Base-Base interactions energy: -252.169 where: short stacking energy: -104.249 Base-Backbone interact. energy: 1.359 local terms energy: -165.278765 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -21.113 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -236.416489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.416489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.416489 (E_RNA) where: Base-Base interactions energy: -87.692 where: short stacking energy: -54.025 Base-Backbone interact. energy: -1.103 local terms energy: -147.621480 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -25.048 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: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -208.720768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.720768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.720768 (E_RNA) where: Base-Base interactions energy: -79.475 where: short stacking energy: -51.077 Base-Backbone interact. energy: 3.303 local terms energy: -132.548871 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -20.128 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: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -747.366289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.366289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.366289 (E_RNA) where: Base-Base interactions energy: -487.227 where: short stacking energy: -229.931 Base-Backbone interact. energy: -0.765 local terms energy: -259.374313 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -703.652624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.652624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.652624 (E_RNA) where: Base-Base interactions energy: -457.569 where: short stacking energy: -198.366 Base-Backbone interact. energy: 0.273 local terms energy: -246.356104 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -69.015 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: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -648.035218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.035218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.035218 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -175.544 Base-Backbone interact. energy: -1.485 local terms energy: -209.350207 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -562.642857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.642857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.642857 (E_RNA) where: Base-Base interactions energy: -357.635 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.880 local terms energy: -204.127955 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -39.127 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: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -541.048231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.048231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.048231 (E_RNA) where: Base-Base interactions energy: -328.041 where: short stacking energy: -148.103 Base-Backbone interact. energy: -1.787 local terms energy: -211.220111 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -37.117 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: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -453.769862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769862 (E_RNA) where: Base-Base interactions energy: -290.864 where: short stacking energy: -108.949 Base-Backbone interact. energy: 0.977 local terms energy: -163.882622 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -26.365 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: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -392.577624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.577624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.577624 (E_RNA) where: Base-Base interactions energy: -238.869 where: short stacking energy: -111.313 Base-Backbone interact. energy: -0.624 local terms energy: -153.084752 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -27.684 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: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -343.134592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.134592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.134592 (E_RNA) where: Base-Base interactions energy: -184.092 where: short stacking energy: -103.982 Base-Backbone interact. energy: -1.693 local terms energy: -157.350010 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -202.449539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.449539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.449539 (E_RNA) where: Base-Base interactions energy: -54.568 where: short stacking energy: -52.279 Base-Backbone interact. energy: -0.355 local terms energy: -147.526982 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -0.674 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: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -181.396677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.396677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.396677 (E_RNA) where: Base-Base interactions energy: -50.919 where: short stacking energy: -41.981 Base-Backbone interact. energy: -0.982 local terms energy: -129.495565 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: 5.204 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: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -753.644606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.644606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.644606 (E_RNA) where: Base-Base interactions energy: -488.095 where: short stacking energy: -223.458 Base-Backbone interact. energy: -1.152 local terms energy: -264.397512 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -72.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -713.841992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.841992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.841992 (E_RNA) where: Base-Base interactions energy: -464.545 where: short stacking energy: -214.143 Base-Backbone interact. energy: -0.977 local terms energy: -248.319969 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -69.133 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: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -680.824112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.824112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.824112 (E_RNA) where: Base-Base interactions energy: -455.216 where: short stacking energy: -181.976 Base-Backbone interact. energy: -0.940 local terms energy: -224.668507 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -54.690 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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -579.226677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226677 (E_RNA) where: Base-Base interactions energy: -368.564 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.417 local terms energy: -210.245846 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -560.643419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.643419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643419 (E_RNA) where: Base-Base interactions energy: -366.659 where: short stacking energy: -160.716 Base-Backbone interact. energy: 0.628 local terms energy: -194.612900 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -40.470 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -467.987201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.987201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.987201 (E_RNA) where: Base-Base interactions energy: -267.827 where: short stacking energy: -124.724 Base-Backbone interact. energy: 0.100 local terms energy: -200.260293 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -35.979 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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -401.201823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.201823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.201823 (E_RNA) where: Base-Base interactions energy: -231.633 where: short stacking energy: -100.981 Base-Backbone interact. energy: -1.344 local terms energy: -168.224547 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -21.186 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: 487 Temperature: 1.250000 Total energy: -310.362070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.362070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.362070 (E_RNA) where: Base-Base interactions energy: -164.347 where: short stacking energy: -88.089 Base-Backbone interact. energy: 3.888 local terms energy: -149.902643 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -10.798 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: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -217.921737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.921737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.921737 (E_RNA) where: Base-Base interactions energy: -90.307 where: short stacking energy: -64.240 Base-Backbone interact. energy: -1.005 local terms energy: -126.609481 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: 4.569 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: 487 Temperature: 1.350000 Total energy: -198.122419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.122419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.122419 (E_RNA) where: Base-Base interactions energy: -62.726 where: short stacking energy: -43.832 Base-Backbone interact. energy: -0.608 local terms energy: -134.789068 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -724.856320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.856320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.856320 (E_RNA) where: Base-Base interactions energy: -485.095 where: short stacking energy: -215.811 Base-Backbone interact. energy: -2.278 local terms energy: -237.483317 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -37.115 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -742.276636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.276636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.276636 (E_RNA) where: Base-Base interactions energy: -482.176 where: short stacking energy: -216.886 Base-Backbone interact. energy: -1.851 local terms energy: -258.250251 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -640.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.080536 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -183.256 Base-Backbone interact. energy: -1.549 local terms energy: -207.682773 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -567.425663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.425663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.425663 (E_RNA) where: Base-Base interactions energy: -367.725 where: short stacking energy: -166.244 Base-Backbone interact. energy: 0.266 local terms energy: -199.966692 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -49.014 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -524.315956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.315956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315956 (E_RNA) where: Base-Base interactions energy: -330.645 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.380 local terms energy: -193.290730 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -470.139590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.139590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.139590 (E_RNA) where: Base-Base interactions energy: -290.573 where: short stacking energy: -127.487 Base-Backbone interact. energy: -1.333 local terms energy: -178.233221 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -377.610279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.610279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.610279 (E_RNA) where: Base-Base interactions energy: -208.045 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.224 local terms energy: -169.341021 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -14.973 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: 488 Temperature: 1.250000 Total energy: -225.669395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.669395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.669395 (E_RNA) where: Base-Base interactions energy: -82.435 where: short stacking energy: -60.117 Base-Backbone interact. energy: 0.580 local terms energy: -143.814531 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -25.156 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -210.208685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.208685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.208685 (E_RNA) where: Base-Base interactions energy: -72.088 where: short stacking energy: -63.977 Base-Backbone interact. energy: -1.578 local terms energy: -136.543254 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -2.602 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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -205.219401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.219401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.219401 (E_RNA) where: Base-Base interactions energy: -82.227 where: short stacking energy: -46.653 Base-Backbone interact. energy: -0.955 local terms energy: -122.037384 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: 7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -729.924639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.924639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.924639 (E_RNA) where: Base-Base interactions energy: -495.359 where: short stacking energy: -209.242 Base-Backbone interact. energy: -0.661 local terms energy: -233.904080 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -70.854 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: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -742.884589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.884589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.884589 (E_RNA) where: Base-Base interactions energy: -503.816 where: short stacking energy: -222.356 Base-Backbone interact. energy: -1.044 local terms energy: -238.024182 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -71.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -606.119839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119839 (E_RNA) where: Base-Base interactions energy: -385.629 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.346 local terms energy: -220.144656 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -574.438177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438177 (E_RNA) where: Base-Base interactions energy: -359.794 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.742 local terms energy: -213.902912 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -35.513 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -503.178792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.178792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.178792 (E_RNA) where: Base-Base interactions energy: -306.162 where: short stacking energy: -143.583 Base-Backbone interact. energy: 0.814 local terms energy: -197.830580 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -499.805206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805206 (E_RNA) where: Base-Base interactions energy: -315.833 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.637 local terms energy: -183.335169 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -25.746 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: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -431.955938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.955938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.955938 (E_RNA) where: Base-Base interactions energy: -254.677 where: short stacking energy: -98.215 Base-Backbone interact. energy: -2.748 local terms energy: -174.530194 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -21.123 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: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -240.548159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.548159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.548159 (E_RNA) where: Base-Base interactions energy: -98.258 where: short stacking energy: -62.787 Base-Backbone interact. energy: -1.307 local terms energy: -140.983440 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: 2.269 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: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -221.571602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.571602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.571602 (E_RNA) where: Base-Base interactions energy: -84.819 where: short stacking energy: -54.722 Base-Backbone interact. energy: 2.914 local terms energy: -139.666547 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -176.666848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.666848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.666848 (E_RNA) where: Base-Base interactions energy: -57.363 where: short stacking energy: -50.078 Base-Backbone interact. energy: -2.191 local terms energy: -117.112470 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: 5.761 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: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -724.622627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.622627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.622627 (E_RNA) where: Base-Base interactions energy: -469.270 where: short stacking energy: -209.337 Base-Backbone interact. energy: 0.716 local terms energy: -256.069164 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -73.248 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: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -723.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.892050 (E_RNA) where: Base-Base interactions energy: -473.771 where: short stacking energy: -218.464 Base-Backbone interact. energy: -0.381 local terms energy: -249.739729 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -595.526894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.526894 (E_RNA) where: Base-Base interactions energy: -384.732 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.790 local terms energy: -210.005040 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -45.765 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -576.417682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.417682 (E_RNA) where: Base-Base interactions energy: -378.790 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.321 local terms energy: -197.306348 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -49.356 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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -510.929067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.929067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.929067 (E_RNA) where: Base-Base interactions energy: -334.577 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.426 local terms energy: -175.925950 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -34.945 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -473.907453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.907453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.907453 (E_RNA) where: Base-Base interactions energy: -289.906 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.366 local terms energy: -183.635411 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -31.702 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: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -436.827255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.827255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.827255 (E_RNA) where: Base-Base interactions energy: -268.234 where: short stacking energy: -104.704 Base-Backbone interact. energy: 2.762 local terms energy: -171.355138 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -14.760 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: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -228.266241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.266241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.266241 (E_RNA) where: Base-Base interactions energy: -99.163 where: short stacking energy: -72.355 Base-Backbone interact. energy: -0.675 local terms energy: -128.428458 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -2.457 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: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -203.179584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179584 (E_RNA) where: Base-Base interactions energy: -71.667 where: short stacking energy: -56.379 Base-Backbone interact. energy: -0.654 local terms energy: -130.858956 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: 4.490 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -215.960545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.960545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.960545 (E_RNA) where: Base-Base interactions energy: -111.513 where: short stacking energy: -51.139 Base-Backbone interact. energy: -0.866 local terms energy: -103.581557 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: 15.891 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: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -733.776856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.776856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.776856 (E_RNA) where: Base-Base interactions energy: -484.988 where: short stacking energy: -216.286 Base-Backbone interact. energy: -0.634 local terms energy: -248.154866 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -34.783 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: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -723.146035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.146035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.146035 (E_RNA) where: Base-Base interactions energy: -475.119 where: short stacking energy: -210.492 Base-Backbone interact. energy: 0.505 local terms energy: -248.531949 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -67.377 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -627.367703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.367703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.367703 (E_RNA) where: Base-Base interactions energy: -403.958 where: short stacking energy: -161.599 Base-Backbone interact. energy: 0.516 local terms energy: -223.926564 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -550.171942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.171942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.171942 (E_RNA) where: Base-Base interactions energy: -350.312 where: short stacking energy: -148.253 Base-Backbone interact. energy: 3.735 local terms energy: -203.595309 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -41.143 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: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -530.699274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.699274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.699274 (E_RNA) where: Base-Base interactions energy: -346.134 where: short stacking energy: -144.381 Base-Backbone interact. energy: -1.115 local terms energy: -183.450709 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -42.286 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: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -478.574800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.574800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.574800 (E_RNA) where: Base-Base interactions energy: -296.906 where: short stacking energy: -128.671 Base-Backbone interact. energy: -1.131 local terms energy: -180.537758 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -392.400564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.400564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.400564 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -95.139 Base-Backbone interact. energy: -1.508 local terms energy: -164.029700 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -245.994668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.994668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.994668 (E_RNA) where: Base-Base interactions energy: -97.317 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.494 local terms energy: -148.183274 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.552 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -200.129165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.129165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.129165 (E_RNA) where: Base-Base interactions energy: -76.810 where: short stacking energy: -51.383 Base-Backbone interact. energy: -0.700 local terms energy: -122.618960 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: 5.901 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: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -198.537660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.537660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.537660 (E_RNA) where: Base-Base interactions energy: -84.719 where: short stacking energy: -67.730 Base-Backbone interact. energy: 0.064 local terms energy: -113.883016 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: 2.555 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: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -763.901354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.901354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.901354 (E_RNA) where: Base-Base interactions energy: -508.406 where: short stacking energy: -236.406 Base-Backbone interact. energy: -0.199 local terms energy: -255.295773 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -715.029440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.029440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.029440 (E_RNA) where: Base-Base interactions energy: -491.041 where: short stacking energy: -217.095 Base-Backbone interact. energy: -0.726 local terms energy: -223.261723 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -642.101533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.101533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.101533 (E_RNA) where: Base-Base interactions energy: -422.877 where: short stacking energy: -177.595 Base-Backbone interact. energy: -0.640 local terms energy: -218.584523 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -34.341 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: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -570.564541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.564541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564541 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -171.754 Base-Backbone interact. energy: -1.070 local terms energy: -204.536937 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -47.696 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: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -500.394187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.394187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.394187 (E_RNA) where: Base-Base interactions energy: -309.581 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.459 local terms energy: -190.353603 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -38.621 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -482.107906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.107906 (E_RNA) where: Base-Base interactions energy: -300.880 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.944 local terms energy: -180.283385 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -32.141 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: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -388.697257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.697257 (E_RNA) where: Base-Base interactions energy: -205.928 where: short stacking energy: -106.217 Base-Backbone interact. energy: -1.191 local terms energy: -181.578143 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -230.349203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.349203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.349203 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -58.552 Base-Backbone interact. energy: 1.089 local terms energy: -144.085881 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -2.404 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: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -199.530705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.530705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.530705 (E_RNA) where: Base-Base interactions energy: -64.464 where: short stacking energy: -46.729 Base-Backbone interact. energy: -0.929 local terms energy: -134.137416 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: 2.290 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: 492 Temperature: 1.350000 Total energy: -209.897921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.897921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.897921 (E_RNA) where: Base-Base interactions energy: -81.188 where: short stacking energy: -71.605 Base-Backbone interact. energy: -0.486 local terms energy: -128.224242 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -0.474 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -754.902472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.902472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.902472 (E_RNA) where: Base-Base interactions energy: -518.381 where: short stacking energy: -218.184 Base-Backbone interact. energy: -1.328 local terms energy: -235.193824 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -74.134 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: 493 Temperature: 0.950000 Total energy: -703.195408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.195408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.195408 (E_RNA) where: Base-Base interactions energy: -454.079 where: short stacking energy: -198.540 Base-Backbone interact. energy: -1.072 local terms energy: -248.044502 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -619.587878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.587878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.587878 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -176.752 Base-Backbone interact. energy: -0.824 local terms energy: -215.183644 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -559.268467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268467 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.743 local terms energy: -194.605395 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -33.709 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -532.129125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.129125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.129125 (E_RNA) where: Base-Base interactions energy: -326.062 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.404 local terms energy: -205.663312 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -41.940 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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -468.721256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.721256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.721256 (E_RNA) where: Base-Base interactions energy: -282.497 where: short stacking energy: -136.635 Base-Backbone interact. energy: -1.580 local terms energy: -184.644024 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -36.334 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: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -352.642859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.642859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.642859 (E_RNA) where: Base-Base interactions energy: -198.040 where: short stacking energy: -91.006 Base-Backbone interact. energy: 0.018 local terms energy: -154.620476 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -24.614 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: 493 Temperature: 1.250000 Total energy: -225.709431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.709431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.709431 (E_RNA) where: Base-Base interactions energy: -84.277 where: short stacking energy: -65.069 Base-Backbone interact. energy: 1.034 local terms energy: -142.465631 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -209.396116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.396116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.396116 (E_RNA) where: Base-Base interactions energy: -70.359 where: short stacking energy: -61.874 Base-Backbone interact. energy: 0.019 local terms energy: -139.056749 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -7.418 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: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -188.821426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.821426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.821426 (E_RNA) where: Base-Base interactions energy: -60.141 where: short stacking energy: -38.401 Base-Backbone interact. energy: -0.950 local terms energy: -127.730684 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: 2.163 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -756.701003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.701003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.701003 (E_RNA) where: Base-Base interactions energy: -509.353 where: short stacking energy: -229.055 Base-Backbone interact. energy: -1.181 local terms energy: -246.167405 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -72.524 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: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -705.734131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.734131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.734131 (E_RNA) where: Base-Base interactions energy: -465.146 where: short stacking energy: -203.465 Base-Backbone interact. energy: -1.026 local terms energy: -239.562012 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -645.713659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.713659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.713659 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -165.558 Base-Backbone interact. energy: -1.413 local terms energy: -224.898381 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -52.813 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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -579.184984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.184984 (E_RNA) where: Base-Base interactions energy: -369.678 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.415 local terms energy: -209.091921 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.330 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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -543.703557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.703557 (E_RNA) where: Base-Base interactions energy: -353.922 where: short stacking energy: -156.742 Base-Backbone interact. energy: 0.484 local terms energy: -190.265495 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -466.159664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.159664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.159664 (E_RNA) where: Base-Base interactions energy: -271.182 where: short stacking energy: -134.084 Base-Backbone interact. energy: -1.119 local terms energy: -193.859570 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -35.275 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -380.496023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.496023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.496023 (E_RNA) where: Base-Base interactions energy: -225.140 where: short stacking energy: -94.754 Base-Backbone interact. energy: 0.546 local terms energy: -155.902113 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -25.178 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: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -235.654241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.654241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.654241 (E_RNA) where: Base-Base interactions energy: -92.341 where: short stacking energy: -60.631 Base-Backbone interact. energy: -0.511 local terms energy: -142.802259 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -20.583 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: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -237.783131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.783131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.783131 (E_RNA) where: Base-Base interactions energy: -88.911 where: short stacking energy: -50.559 Base-Backbone interact. energy: -0.411 local terms energy: -148.460458 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -2.620 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: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -200.279393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.279393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.279393 (E_RNA) where: Base-Base interactions energy: -71.166 where: short stacking energy: -46.514 Base-Backbone interact. energy: -1.382 local terms energy: -127.731243 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: 2.577 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)